(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione

C25H30O4 — CID 129011511

IUPAC(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H]2C(=O)c3c(O)cc(O)cc3[C@@]3(CC(=C(C)C)C[C@@H]13)C2=O
InChIInChI=1S/C25H30O4/c1-13(2)7-6-8-24(5)19-9-15(14(3)4)12-25(19)17-10-16(26)11-18(27)20(17)22(28)21(24)23(25)29/h7,10-11,19,21,26-27H,6,8-9,12H2,1-5H3/t19-,21+,24-,25+/m0/s1
InChIKeyQHMTWUPGGIBSFH-JNWPTLATSA-N
MW394.51 g/mol
LogP5.23
Rot. Bonds3

About (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione

(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione (PubChem CID 129011511) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione.

Molecular Properties

Compound Name(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
PubChem CID129011511
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H]2C(=O)c3c(O)cc(O)cc3[C@@]3(CC(=C(C)C)C[C@@H]13)C2=O
InChIInChI=1S/C25H30O4/c1-13(2)7-6-8-24(5)19-9-15(14(3)4)12-25(19)17-10-16(26)11-18(27)20(17)22(28)21(24)23(25)29/h7,10-11,19,21,26-27H,6,8-9,12H2,1-5H3/t19-,21+,24-,25+/m0/s1
InChIKeyQHMTWUPGGIBSFH-JNWPTLATSA-N
XLogP5.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
The IUPAC name of (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione (CID 129011511) is (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione.
What is the SMILES notation for (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
The canonical SMILES for (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione is CC(C)=CCC[C@]1(C)[C@@H]2C(=O)c3c(O)cc(O)cc3[C@@]3(CC(=C(C)C)C[C@@H]13)C2=O.
What is the InChIKey of (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
The InChIKey is QHMTWUPGGIBSFH-JNWPTLATSA-N. The full InChI is InChI=1S/C25H30O4/c1-13(2)7-6-8-24(5)19-9-15(14(3)4)12-25(19)17-10-16(26)11-18(27)20(17)22(28)21(24)23(25)29/h7,10-11,19,21,26-27H,6,8-9,12H2,1-5H3/t19-,21+,24-,25+/m0/s1.
What are the key properties of (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione?
(1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione has a molecular weight of 394.51 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,11S)-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione is sourced from PubChem (CID 129011511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).