methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate

C39H47BrO8 — CID 162938908

IUPACmethyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C3=C([C@@H](OC(=O)c4ccc(Br)cc4)CC[C@@H]3C3=CC(=O)[C@@]4(C(=O)OC)[C@H](C)CC[C@@]4(C)[C@H]3C)[C@H](C)[C@]1(C)CC[C@H]2C
InChIInChI=1S/C39H47BrO8/c1-20-15-17-36(5)22(3)27(19-29(41)38(20,36)34(44)46-7)26-13-14-28(48-33(43)24-9-11-25(40)12-10-24)30-23(4)37(6)18-16-21(2)39(37,35(45)47-8)32(42)31(26)30/h9-12,19-23,26,28H,13-18H2,1-8H3/t20-,21-,22+,23+,26-,28+,36+,37+,38-,39-/m1/s1
InChIKeyRBQAPWULZNKMRX-RTGJEXCWSA-N
MW723.70 g/mol
LogP7.24
Rot. Bonds5

About methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate

methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate (PubChem CID 162938908) has the molecular formula C39H47BrO8 and a molecular weight of 723.70 g/mol. Its IUPAC name is methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate
PubChem CID162938908
Molecular FormulaC39H47BrO8
Molecular Weight723.70 g/mol
Exact Mass722.25
IUPAC Namemethyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C3=C([C@@H](OC(=O)c4ccc(Br)cc4)CC[C@@H]3C3=CC(=O)[C@@]4(C(=O)OC)[C@H](C)CC[C@@]4(C)[C@H]3C)[C@H](C)[C@]1(C)CC[C@H]2C
InChIInChI=1S/C39H47BrO8/c1-20-15-17-36(5)22(3)27(19-29(41)38(20,36)34(44)46-7)26-13-14-28(48-33(43)24-9-11-25(40)12-10-24)30-23(4)37(6)18-16-21(2)39(37,35(45)47-8)32(42)31(26)30/h9-12,19-23,26,28H,13-18H2,1-8H3/t20-,21-,22+,23+,26-,28+,36+,37+,38-,39-/m1/s1
InChIKeyRBQAPWULZNKMRX-RTGJEXCWSA-N
XLogP7.24
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.70
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate?
The IUPAC name of methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate (CID 162938908) is methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate.
What is the SMILES notation for methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate?
The canonical SMILES for methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate is COC(=O)[C@@]12C(=O)C3=C([C@@H](OC(=O)c4ccc(Br)cc4)CC[C@@H]3C3=CC(=O)[C@@]4(C(=O)OC)[C@H](C)CC[C@@]4(C)[C@H]3C)[C@H](C)[C@]1(C)CC[C@H]2C.
What is the InChIKey of methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate?
The InChIKey is RBQAPWULZNKMRX-RTGJEXCWSA-N. The full InChI is InChI=1S/C39H47BrO8/c1-20-15-17-36(5)22(3)27(19-29(41)38(20,36)34(44)46-7)26-13-14-28(48-33(43)24-9-11-25(40)12-10-24)30-23(4)37(6)18-16-21(2)39(37,35(45)47-8)32(42)31(26)30/h9-12,19-23,26,28H,13-18H2,1-8H3/t20-,21-,22+,23+,26-,28+,36+,37+,38-,39-/m1/s1.
What are the key properties of methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate?
methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate has a molecular weight of 723.70 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,4R,5S,8R,9aR)-8-[(1R,3aS,4S,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-5-(4-bromobenzoyl)oxy-1,3a,4-trimethyl-9-oxo-1,2,3,4,5,6,7,8-octahydrocyclopenta[b]naphthalene-9a-carboxylate is sourced from PubChem (CID 162938908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).