(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol

C15H26O — CID 10609099

IUPAC(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol
SMILESCC1=CC[C@]2(O)[C@H](C1)C(C)(C)CCC[C@@H]2C
InChIInChI=1S/C15H26O/c1-11-7-9-15(16)12(2)6-5-8-14(3,4)13(15)10-11/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyYKKOCJJTUUOJTC-GZBFAFLISA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds

About (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol

(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol (PubChem CID 10609099) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol.

Molecular Properties

Compound Name(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol
PubChem CID10609099
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol
SMILESCC1=CC[C@]2(O)[C@H](C1)C(C)(C)CCC[C@@H]2C
InChIInChI=1S/C15H26O/c1-11-7-9-15(16)12(2)6-5-8-14(3,4)13(15)10-11/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyYKKOCJJTUUOJTC-GZBFAFLISA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol?
The IUPAC name of (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol (CID 10609099) is (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol.
What is the SMILES notation for (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol?
The canonical SMILES for (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol is CC1=CC[C@]2(O)[C@H](C1)C(C)(C)CCC[C@@H]2C.
What is the InChIKey of (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol?
The InChIKey is YKKOCJJTUUOJTC-GZBFAFLISA-N. The full InChI is InChI=1S/C15H26O/c1-11-7-9-15(16)12(2)6-5-8-14(3,4)13(15)10-11/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol?
(4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol has a molecular weight of 222.37 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S,9aR)-3,5,5,9-tetramethyl-4,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-ol is sourced from PubChem (CID 10609099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).