(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one

C15H24O2 — CID 10490011

IUPAC(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
SMILESCC1=C[C@@H]2C(C)(C)CCC[C@@]2(C)C(=O)C[C@H]1O
InChIInChI=1S/C15H24O2/c1-10-8-12-14(2,3)6-5-7-15(12,4)13(17)9-11(10)16/h8,11-12,16H,5-7,9H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyJKGGHIWHKFXACP-LALPHHSUSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds

About (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one

(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one (PubChem CID 10490011) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
PubChem CID10490011
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
SMILESCC1=C[C@@H]2C(C)(C)CCC[C@@]2(C)C(=O)C[C@H]1O
InChIInChI=1S/C15H24O2/c1-10-8-12-14(2,3)6-5-7-15(12,4)13(17)9-11(10)16/h8,11-12,16H,5-7,9H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyJKGGHIWHKFXACP-LALPHHSUSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
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 (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
The IUPAC name of (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one (CID 10490011) is (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one.
What is the SMILES notation for (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
The canonical SMILES for (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one is CC1=C[C@@H]2C(C)(C)CCC[C@@]2(C)C(=O)C[C@H]1O.
What is the InChIKey of (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
The InChIKey is JKGGHIWHKFXACP-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-8-12-14(2,3)6-5-7-15(12,4)13(17)9-11(10)16/h8,11-12,16H,5-7,9H2,1-4H3/t11-,12-,15-/m1/s1.
What are the key properties of (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 10490011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).