(1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione

C20H28O3 — CID 11659688

IUPAC(1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione
SMILESCC(C)C1=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C(=O)C1=O
InChIInChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,23H,5-9,11H2,1-4H3/t16-,20-/m0/s1
InChIKeyIRASRFQHKBAVNQ-JXFKEZNVSA-N
MW316.44 g/mol
LogP3.76
Rot. Bonds1

About (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione

(1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione (PubChem CID 11659688) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione.

Molecular Properties

Compound Name(1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione
PubChem CID11659688
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione
SMILESCC(C)C1=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C(=O)C1=O
InChIInChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,23H,5-9,11H2,1-4H3/t16-,20-/m0/s1
InChIKeyIRASRFQHKBAVNQ-JXFKEZNVSA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione?
The IUPAC name of (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione (CID 11659688) is (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione.
What is the SMILES notation for (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione?
The canonical SMILES for (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione is CC(C)C1=CC2=C(C[C@@]3(O)CCCC(C)(C)[C@@H]3CC2)C(=O)C1=O.
What is the InChIKey of (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione?
The InChIKey is IRASRFQHKBAVNQ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,23H,5-9,11H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione?
(1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione has a molecular weight of 316.44 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-1-hydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-4,5-dione is sourced from PubChem (CID 11659688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).