[(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C128H168O22 — CID 159680987

About [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 159680987) has the molecular formula C128H168O22 and a molecular weight of 2058.73 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 159680987
• Molecular Formula: C128H168O22
• Molecular Weight: 2058.73 g/mol
• Exact Mass: 2057.20
• IUPAC Name: [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: C1=CC2CCC1C2.CCCOC(=O)/C=C/C1CCC(/C=C/C(=O)OCCC)C1.CCCOC(=O)C1[C@H](C2CCC([C@@H]3[C@@H](C(=O)OCCC)[C@H]4C=C[C@@H]3C4)C2)[C@H]2C=C[C@@H]1C2.O=C(OC[C@@H]1[C@@H](C2CCC([C@H]3[C@H](COC(=O)c4ccccc4)[C@@H]4C=C[C@H]3C4)C2)[C@@H]2C=C[C@H]1C2)c1ccccc1.O=C(OC[C@@H]1[C@H](CO)C[C@H](CO)[C@H]1C1CCC([C@H]2[C@H](CO)C[C@H](CO)[C@@H]2COC(=O)c2ccccc2)C1)c1ccccc1.O=CC1CCC(C=O)C1
• InChI: InChI=1S/C35H46O8.C35H38O4.C27H38O4.C17H26O4.C7H10O2.C7H10/c36-16-26-14-28(18-38)32(30(26)20-42-34(40)22-7-3-1-4-8-22)24-11-12-25(13-24)33-29(19-39)15-27(17-37)31(33)21-43-35(41)23-9-5-2-6-10-23;36-34(22-7-3-1-4-8-22)38-20-30-24-11-13-26(17-24)32(30)28-15-16-29(19-28)33-27-14-12-25(18-27)31(33)21-39-35(37)23-9-5-2-6-10-23;1-3-11-30-26(28)24-20-9-7-18(14-20)22(24)16-5-6-17(13-16)23-19-8-10-21(15-19)25(23)27(29)31-12-4-2;1-3-11-20-16(18)9-7-14-5-6-15(13-14)8-10-17(19)21-12-4-2;8-4-6-1-2-7(3-6)5-9;1-2-7-4-3-6(1)5-7/h1-10,24-33,36-39H,11-21H2;1-14,24-33H,15-21H2;7-10,16-25H,3-6,11-15H2,1-2H3;7-10,14-15H,3-6,11-13H2,1-2H3;4-7H,1-3H2;1-2,6-7H,3-5H2/b;;;9-7+,10-8+;;/t24?,25?,26-,27+,28+,29-,30+,31-,32+,33-;24-,25+,26+,27-,28?,29?,30-,31+,32+,33-;16?,17?,18-,19+,20+,21-,22+,23-,24+,25?;;;/m..1.../s1
• InChIKey: MVEXZPDORAJUPT-VIKLVQDLSA-N
• XLogP: 22.20
• TPSA: 325.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.73
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 159680987) is [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is C1=CC2CCC1C2.CCCOC(=O)/C=C/C1CCC(/C=C/C(=O)OCCC)C1.CCCOC(=O)C1[C@H](C2CCC([C@@H]3[C@@H](C(=O)OCCC)[C@H]4C=C[C@@H]3C4)C2)[C@H]2C=C[C@@H]1C2.O=C(OC[C@@H]1[C@@H](C2CCC([C@H]3[C@H](COC(=O)c4ccccc4)[C@@H]4C=C[C@H]3C4)C2)[C@@H]2C=C[C@H]1C2)c1ccccc1.O=C(OC[C@@H]1[C@H](CO)C[C@H](CO)[C@H]1C1CCC([C@H]2[C@H](CO)C[C@H](CO)[C@@H]2COC(=O)c2ccccc2)C1)c1ccccc1.O=CC1CCC(C=O)C1.

What is the InChIKey of [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is MVEXZPDORAJUPT-VIKLVQDLSA-N. The full InChI is InChI=1S/C35H46O8.C35H38O4.C27H38O4.C17H26O4.C7H10O2.C7H10/c36-16-26-14-28(18-38)32(30(26)20-42-34(40)22-7-3-1-4-8-22)24-11-12-25(13-24)33-29(19-39)15-27(17-37)31(33)21-43-35(41)23-9-5-2-6-10-23;36-34(22-7-3-1-4-8-22)38-20-30-24-11-13-26(17-24)32(30)28-15-16-29(19-28)33-27-14-12-25(18-27)31(33)21-39-35(37)23-9-5-2-6-10-23;1-3-11-30-26(28)24-20-9-7-18(14-20)22(24)16-5-6-17(13-16)23-19-8-10-21(15-19)25(23)27(29)31-12-4-2;1-3-11-20-16(18)9-7-14-5-6-15(13-14)8-10-17(19)21-12-4-2;8-4-6-1-2-7(3-6)5-9;1-2-7-4-3-6(1)5-7/h1-10,24-33,36-39H,11-21H2;1-14,24-33H,15-21H2;7-10,16-25H,3-6,11-15H2,1-2H3;7-10,14-15H,3-6,11-13H2,1-2H3;4-7H,1-3H2;1-2,6-7H,3-5H2/b;;;9-7+,10-8+;;/t24?,25?,26-,27+,28+,29-,30+,31-,32+,33-;24-,25+,26+,27-,28?,29?,30-,31+,32+,33-;16?,17?,18-,19+,20+,21-,22+,23-,24+,25?;;;/m..1.../s1.

What are the key properties of [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

[(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 2058.73 g/mol, XLogP of 22.20, 38 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-(benzoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl benzoate;[(1R,2S,3R,5S)-2-[3-[(1R,2S,3R,5S)-2-(benzoyloxymethyl)-3,5-bis(hydroxymethyl)cyclopentyl]cyclopentyl]-3,5-bis(hydroxymethyl)cyclopentyl]methyl benzoate;bicyclo[2.2.1]hept-2-ene;cyclopentane-1,3-dicarbaldehyde;propyl (E)-3-[3-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclopentyl]prop-2-enoate;propyl (1S,3R,4R)-3-[3-[(1S,2S,3S,4R)-3-propoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 159680987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).