3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H44O4 — CID 85319294

IUPAC3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)C1C=CC2=C3CCC(C)(C(C)CC4CC(C)C(=O)O4)C3(C)CCC2C1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/c1-18(2)23-9-8-22-24(28(23,5)13-12-26(31)32)10-15-30(7)25(22)11-14-29(30,6)20(4)17-21-16-19(3)27(33)34-21/h8-9,19-21,23-24H,1,10-17H2,2-7H3,(H,31,32)
InChIKeyDETZLZBJHDSRCR-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.11
Rot. Bonds7

About 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 85319294) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID85319294
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)C1C=CC2=C3CCC(C)(C(C)CC4CC(C)C(=O)O4)C3(C)CCC2C1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/c1-18(2)23-9-8-22-24(28(23,5)13-12-26(31)32)10-15-30(7)25(22)11-14-29(30,6)20(4)17-21-16-19(3)27(33)34-21/h8-9,19-21,23-24H,1,10-17H2,2-7H3,(H,31,32)
InChIKeyDETZLZBJHDSRCR-UHFFFAOYSA-N
XLogP7.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Related Compounds

16-Deoxyporicoic Acid B
CID 16736458
methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 21602071
Poricoic Acid C
CID 56668247
Poricoic Acid A
CID 5471851
Poricoic Acid B
CID 5471852
Poricoic Acid Cm
CID 16736060
Poricoic Acid D
CID 44424827
Dehydroeburicoic acid monoacetate
CID 15250827
dimethyl poricoate G
CID 51042626
(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(2-carboxyethyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
CID 127024925
(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
CID 127028677

Frequently Asked Questions

What is the IUPAC name of 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 85319294) is 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)C1C=CC2=C3CCC(C)(C(C)CC4CC(C)C(=O)O4)C3(C)CCC2C1(C)CCC(=O)O.
What is the InChIKey of 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is DETZLZBJHDSRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(2)23-9-8-22-24(28(23,5)13-12-26(31)32)10-15-30(7)25(22)11-14-29(30,6)20(4)17-21-16-19(3)27(33)34-21/h8-9,19-21,23-24H,1,10-17H2,2-7H3,(H,31,32).
What are the key properties of 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 468.68 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 85319294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).