methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate

C32H48O4 — CID 46174605

IUPACmethyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)/C(=C(/C)CC/C=C(/C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C32H48O4/c1-21(2)24-13-14-27-26(30(24,5)18-17-28(33)35-8)16-20-31(6)25(15-19-32(27,31)7)22(3)11-10-12-23(4)29(34)36-9/h12,16,24,27H,1,10-11,13-15,17-20H2,2-9H3/b23-12-,25-22-/t24-,27+,30-,31+,32-/m0/s1
InChIKeyJEMQZWVNSVUVCN-QVOAVYIXSA-N
MW496.73 g/mol
LogP7.90
Rot. Bonds8

About methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate

methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate (PubChem CID 46174605) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate
PubChem CID46174605
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Namemethyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)/C(=C(/C)CC/C=C(/C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C32H48O4/c1-21(2)24-13-14-27-26(30(24,5)18-17-28(33)35-8)16-20-31(6)25(15-19-32(27,31)7)22(3)11-10-12-23(4)29(34)36-9/h12,16,24,27H,1,10-11,13-15,17-20H2,2-9H3/b23-12-,25-22-/t24-,27+,30-,31+,32-/m0/s1
InChIKeyJEMQZWVNSVUVCN-QVOAVYIXSA-N
XLogP7.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate with MolForge

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Related Compounds

6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
CID 129316535
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11035347
(E)-6-[6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 6392422
(E,6R)-6-[(3S,3aR,6R,7R,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 92961390
6-[6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 72661781
methyl (2E,6E)-8-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-2-oxocyclohexyl]-2,6-dimethylocta-2,6-dienoate
CID 138990017
dimethyl (E)-2-methyl-8-oxoundec-2-enedioate
CID 102516391
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
CID 50942505
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
methyl (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate
CID 51042622
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087

Frequently Asked Questions

What is the IUPAC name of methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate?
The IUPAC name of methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate (CID 46174605) is methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate.
What is the SMILES notation for methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate?
The canonical SMILES for methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate is C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)/C(=C(/C)CC/C=C(/C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate?
The InChIKey is JEMQZWVNSVUVCN-QVOAVYIXSA-N. The full InChI is InChI=1S/C32H48O4/c1-21(2)24-13-14-27-26(30(24,5)18-17-28(33)35-8)16-20-31(6)25(15-19-32(27,31)7)22(3)11-10-12-23(4)29(34)36-9/h12,16,24,27H,1,10-11,13-15,17-20H2,2-9H3/b23-12-,25-22-/t24-,27+,30-,31+,32-/m0/s1.
What are the key properties of methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate?
methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate has a molecular weight of 496.73 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate is sourced from PubChem (CID 46174605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).