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

C20H28O2 — CID 35755468

IUPAC(3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
SMILESCC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)CC2=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C20H28O2/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/h6,11,14-15,17H,7-10H2,1-5H3/t14-,15-,17+,20-/m0/s1
InChIKeyRQBPREVSQRPKAH-COCVIAQXSA-N
MW300.44 g/mol
LogP4.50
Rot. Bonds1

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

(3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione (PubChem CID 35755468) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione.

Molecular Properties

Compound Name(3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
PubChem CID35755468
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
SMILESCC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)CC2=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C20H28O2/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/h6,11,14-15,17H,7-10H2,1-5H3/t14-,15-,17+,20-/m0/s1
InChIKeyRQBPREVSQRPKAH-COCVIAQXSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
The IUPAC name of (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione (CID 35755468) is (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione.
What is the SMILES notation for (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
The canonical SMILES for (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione is CC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)CC2=C(C)C(=O)C[C@@H]12.
What is the InChIKey of (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
The InChIKey is RQBPREVSQRPKAH-COCVIAQXSA-N. The full InChI is InChI=1S/C20H28O2/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/h6,11,14-15,17H,7-10H2,1-5H3/t14-,15-,17+,20-/m0/s1.
What are the key properties of (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione?
(3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione has a molecular weight of 300.44 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione is sourced from PubChem (CID 35755468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).