(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione

C20H26O2 — CID 15377905

IUPAC(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione
SMILESCC1=C2C[C@]3(C)C(=O)C=C(C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIInChI=1S/C20H26O2/c1-11(2)14-9-19(22)20(5)10-16-13(4)18(21)8-15(16)12(3)6-7-17(14)20/h6,9,11,15,17H,7-8,10H2,1-5H3/b12-6-/t15-,17+,20-/m0/s1
InChIKeyCRVZZEWIQHZNLQ-CUYLWQBSSA-N
MW298.43 g/mol
LogP4.42
Rot. Bonds1

About (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione

(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione (PubChem CID 15377905) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione.

Molecular Properties

Compound Name(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione
PubChem CID15377905
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione
SMILESCC1=C2C[C@]3(C)C(=O)C=C(C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIInChI=1S/C20H26O2/c1-11(2)14-9-19(22)20(5)10-16-13(4)18(21)8-15(16)12(3)6-7-17(14)20/h6,9,11,15,17H,7-8,10H2,1-5H3/b12-6-/t15-,17+,20-/m0/s1
InChIKeyCRVZZEWIQHZNLQ-CUYLWQBSSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione?
The IUPAC name of (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione (CID 15377905) is (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione.
What is the SMILES notation for (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione?
The canonical SMILES for (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione is CC1=C2C[C@]3(C)C(=O)C=C(C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O.
What is the InChIKey of (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione?
The InChIKey is CRVZZEWIQHZNLQ-CUYLWQBSSA-N. The full InChI is InChI=1S/C20H26O2/c1-11(2)14-9-19(22)20(5)10-16-13(4)18(21)8-15(16)12(3)6-7-17(14)20/h6,9,11,15,17H,7-8,10H2,1-5H3/b12-6-/t15-,17+,20-/m0/s1.
What are the key properties of (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione?
(3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione has a molecular weight of 298.43 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione is sourced from PubChem (CID 15377905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).