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

C30H40O4 — CID 85082190

IUPAC3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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)C=C4C=C(C)C(=O)O4)C3(C)CCC2C1(C)CCC(=O)O
InChIInChI=1S/C30H40O4/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/h8-9,16-17,20,23-24H,1,10-15H2,2-7H3,(H,31,32)
InChIKeySEDSTERUSLKVFG-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.16
Rot. Bonds6

About 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 85082190) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID85082190
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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)C=C4C=C(C)C(=O)O4)C3(C)CCC2C1(C)CCC(=O)O
InChIInChI=1S/C30H40O4/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/h8-9,16-17,20,23-24H,1,10-15H2,2-7H3,(H,31,32)
InChIKeySEDSTERUSLKVFG-UHFFFAOYSA-N
XLogP7.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.16
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-oxofuran-2-ylidene)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

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CID 451865
Norselic Acid E
CID 44557652
3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid
CID 155569284
7-Hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione
CID 166636302
(4aR,5S)-3,4a-Dimethyl-2-oxo-2,4,4a,5,6,7-hexahydro-naphtho[2,3-b]furan-5-carboxylic acid
CID 477028
Glomeremophilane D
CID 139589803
(5Z)-3-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-5-[(2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]furan-2-one
CID 21773682
(4aR,5R,9aR)-9a-hydroxy-3,4a,5-trimethyl-4,5-dihydrobenzo[f][1]benzofuran-2,6-dione
CID 163049634
(3R,3aR,5aS,6S,10aR,10bS)-3-((1R,2E,4E)-5-Carboxy-1-methyl-2,4-hexadien-1-yl)-2,3,3a,4,5,5a,6,8,10a,10b-decahydro-3a,5a,7,10b-tetramethyl-8-oxo-1H-cyclopenta(7,8)naphtho(2,3-b)furan-6-propanoic acid
CID 57518365
(Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 126510743
Levopimaric acid, compd. with maleic anhydride
CID 146037520
3-[(1R,1'S,3aR,4S,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoic acid
CID 10576117

Frequently Asked Questions

What is the IUPAC name of 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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-oxofuran-2-ylidene)propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 85082190) is 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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-oxofuran-2-ylidene)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-oxofuran-2-ylidene)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)C=C4C=C(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-oxofuran-2-ylidene)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 SEDSTERUSLKVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/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/h8-9,16-17,20,23-24H,1,10-15H2,2-7H3,(H,31,32).
What are the key properties of 3-[3,3a,6-trimethyl-3-[1-(4-methyl-5-oxofuran-2-ylidene)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-oxofuran-2-ylidene)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 464.65 g/mol, XLogP of 7.16, 6 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-oxofuran-2-ylidene)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 85082190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).