methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate

C21H32O3 — CID 5316692

IUPACmethyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate
SMILESC=C(C)[C@H]1CC[C@]23C=C(CO)[C@@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C3
InChIInChI=1S/C21H32O3/c1-14(2)17-7-10-21-11-15(16(12-21)13-22)5-6-18(21)20(17,3)9-8-19(23)24-4/h12,15,17-18,22H,1,5-11,13H2,2-4H3/t15-,17+,18-,20+,21-/m0/s1
InChIKeyGIIJNOYZQLEMIA-SBPISWGASA-N
MW332.48 g/mol
LogP4.27
Rot. Bonds5

About methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate

methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate (PubChem CID 5316692) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate
PubChem CID5316692
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate
SMILESC=C(C)[C@H]1CC[C@]23C=C(CO)[C@@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C3
InChIInChI=1S/C21H32O3/c1-14(2)17-7-10-21-11-15(16(12-21)13-22)5-6-18(21)20(17,3)9-8-19(23)24-4/h12,15,17-18,22H,1,5-11,13H2,2-4H3/t15-,17+,18-,20+,21-/m0/s1
InChIKeyGIIJNOYZQLEMIA-SBPISWGASA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate with MolForge

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Related Compounds

(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
(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 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 90999483
cyclohexyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179731
[(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 162941122
[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 44568536
(1S,4S,6R,9S,10S,13R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 38352759
methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179743
methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162891295
methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162886909
3-[(1S,2S,4aR,6aR,10aR,10bS,12aS)-1,4a,6a,9,9,10b-hexamethyl-2-prop-1-en-2-yl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 162879177
3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 50900055

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate?
The IUPAC name of methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate (CID 5316692) is methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate?
The canonical SMILES for methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate is C=C(C)[C@H]1CC[C@]23C=C(CO)[C@@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C3.
What is the InChIKey of methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate?
The InChIKey is GIIJNOYZQLEMIA-SBPISWGASA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)17-7-10-21-11-15(16(12-21)13-22)5-6-18(21)20(17,3)9-8-19(23)24-4/h12,15,17-18,22H,1,5-11,13H2,2-4H3/t15-,17+,18-,20+,21-/m0/s1.
What are the key properties of methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate?
methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate has a molecular weight of 332.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,4R,5R,6S,9S)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate is sourced from PubChem (CID 5316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).