(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

C15H22O2 — CID 23425283

IUPAC(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CC[C@@]2(C)C(=C(C)C(=O)[C@@H](O)[C@@H]2C)CC1
InChIInChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3/t11-,14-,15+/m0/s1
InChIKeyFUPXAIKSURJKNB-TUKIKUTGSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds

About (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (PubChem CID 23425283) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
PubChem CID23425283
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CC[C@@]2(C)C(=C(C)C(=O)[C@@H](O)[C@@H]2C)CC1
InChIInChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3/t11-,14-,15+/m0/s1
InChIKeyFUPXAIKSURJKNB-TUKIKUTGSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (CID 23425283) is (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is CC1=CC[C@@]2(C)C(=C(C)C(=O)[C@@H](O)[C@@H]2C)CC1.
What is the InChIKey of (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The InChIKey is FUPXAIKSURJKNB-TUKIKUTGSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3/t11-,14-,15+/m0/s1.
What are the key properties of (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 23425283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).