methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C21H32O3 — CID 10042411

IUPACmethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)OC)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-5-14-6-8-16-15-7-9-18(22)21(3,13-11-19(23)24-4)17(15)10-12-20(14,16)2/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyRFLXJVIJRIVFGE-OPLYSGQSSA-N
MW332.48 g/mol
LogP4.55
Rot. Bonds4

About methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 10042411) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID10042411
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)OC)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-5-14-6-8-16-15-7-9-18(22)21(3,13-11-19(23)24-4)17(15)10-12-20(14,16)2/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyRFLXJVIJRIVFGE-OPLYSGQSSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

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CID 10766700
Methyl Spongoate
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4,4-Dimethyl-3-oxochol-5-en-24-oic acid methyl ester
CID 13915902
methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 15786254
methyl (3R,4R,5R,8R,9R,10R,13S,14R,15R)-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-4,9,10-trimethyl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 44559552
methyl (1S,4aR,4bS,8aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 163046016
3-Oxochol-4-en-24-oic acid methyl ester
CID 11036480
dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
CID 12084484
3-[(3aR,6R,9S)-3-(1,5-Dimethyl-hexyl)-3a,6,9-trimethyl-7-oxo-dodecahydro-cyclopenta[a]naphthalen-6-yl]-propionic acid methyl ester
CID 44359483
methyl (1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 90670128
methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-10-fluoro-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 162663238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 10042411) is methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)OC)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is RFLXJVIJRIVFGE-OPLYSGQSSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-14-6-8-16-15-7-9-18(22)21(3,13-11-19(23)24-4)17(15)10-12-20(14,16)2/h5,14-17H,1,6-13H2,2-4H3/t14-,15-,16-,17-,20+,21+/m0/s1.
What are the key properties of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 332.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-3-ethenyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 10042411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).