[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate

C34H39NO5 — CID 171357936

IUPAC[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate
SMILESCC(C)=CCC[C@@]1(C)CC=C(COC(=O)c2ccc3cc[nH]c3c2)c2oc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C34H39NO5/c1-22(2)8-7-14-34(6)15-11-27(21-39-33(37)26-10-9-25-12-16-35-30(25)20-26)32-28(19-24(5)40-32)29(34)13-17-38-31(36)18-23(3)4/h8-13,16-20,29,35H,7,14-15,21H2,1-6H3/b17-13+/t29-,34-/m0/s1
InChIKeyOJNANJLQBIOJNC-OGDPBZEKSA-N
MW541.69 g/mol
LogP8.57
Rot. Bonds9

About [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate

[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate (PubChem CID 171357936) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate.

Molecular Properties

Compound Name[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate
PubChem CID171357936
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Name[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate
SMILESCC(C)=CCC[C@@]1(C)CC=C(COC(=O)c2ccc3cc[nH]c3c2)c2oc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C34H39NO5/c1-22(2)8-7-14-34(6)15-11-27(21-39-33(37)26-10-9-25-12-16-35-30(25)20-26)32-28(19-24(5)40-32)29(34)13-17-38-31(36)18-23(3)4/h8-13,16-20,29,35H,7,14-15,21H2,1-6H3/b17-13+/t29-,34-/m0/s1
InChIKeyOJNANJLQBIOJNC-OGDPBZEKSA-N
XLogP8.57
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate?
The IUPAC name of [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate (CID 171357936) is [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate.
What is the SMILES notation for [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate?
The canonical SMILES for [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate is CC(C)=CCC[C@@]1(C)CC=C(COC(=O)c2ccc3cc[nH]c3c2)c2oc(C)cc2[C@@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate?
The InChIKey is OJNANJLQBIOJNC-OGDPBZEKSA-N. The full InChI is InChI=1S/C34H39NO5/c1-22(2)8-7-14-34(6)15-11-27(21-39-33(37)26-10-9-25-12-16-35-30(25)20-26)32-28(19-24(5)40-32)29(34)13-17-38-31(36)18-23(3)4/h8-13,16-20,29,35H,7,14-15,21H2,1-6H3/b17-13+/t29-,34-/m0/s1.
What are the key properties of [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate?
[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate is sourced from PubChem (CID 171357936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).