methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate

C31H48O4 — CID 53355789

IUPACmethyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=C(C)[C@H](O)C[C@@H](C(=C)C)[C@]1(C)CCC(=O)OC
InChIInChI=1S/C31H48O4/c1-19(2)24-18-25(32)21(4)23(30(24,7)17-15-28(34)35-9)12-11-22-20(3)10-13-26-29(5,6)27(33)14-16-31(22,26)8/h22,24-26,32H,1,3,10-18H2,2,4-9H3/t22-,24-,25+,26-,30+,31+/m0/s1
InChIKeyJDTRJLXTQXQSSV-FJWCHDPXSA-N
MW484.72 g/mol
LogP6.98
Rot. Bonds7

About methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate

methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate (PubChem CID 53355789) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate
PubChem CID53355789
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=C(C)[C@H](O)C[C@@H](C(=C)C)[C@]1(C)CCC(=O)OC
InChIInChI=1S/C31H48O4/c1-19(2)24-18-25(32)21(4)23(30(24,7)17-15-28(34)35-9)12-11-22-20(3)10-13-26-29(5,6)27(33)14-16-31(22,26)8/h22,24-26,32H,1,3,10-18H2,2,4-9H3/t22-,24-,25+,26-,30+,31+/m0/s1
InChIKeyJDTRJLXTQXQSSV-FJWCHDPXSA-N
XLogP6.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate with MolForge

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Related Compounds

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(3beta,7alpha)-3,7-Dihydroxycholest-5-en-26-oic acid
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16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
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ent-17-Hydroxykaur-15-en-19-oic acid
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3beta,7beta-Dihydroxychol-5-en-24-oic Acid
CID 5283978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate (CID 53355789) is methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate is C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=C(C)[C@H](O)C[C@@H](C(=C)C)[C@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate?
The InChIKey is JDTRJLXTQXQSSV-FJWCHDPXSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(2)24-18-25(32)21(4)23(30(24,7)17-15-28(34)35-9)12-11-22-20(3)10-13-26-29(5,6)27(33)14-16-31(22,26)8/h22,24-26,32H,1,3,10-18H2,2,4-9H3/t22-,24-,25+,26-,30+,31+/m0/s1.
What are the key properties of methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate?
methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate has a molecular weight of 484.72 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate is sourced from PubChem (CID 53355789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).