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

C15H24O — CID 10536930

IUPAC(4aR,9aR)-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)CC1
InChIInChI=1S/C15H24O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1
InChIKeyXZULADJUPYURTL-IUODEOHRSA-N
MW220.36 g/mol
LogP4.13
Rot. Bonds

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

(4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one (PubChem CID 10536930) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name(4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
PubChem CID10536930
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(4aR,9aR)-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)CC1
InChIInChI=1S/C15H24O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1
InChIKeyXZULADJUPYURTL-IUODEOHRSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
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,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
The IUPAC name of (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one (CID 10536930) is (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one.
What is the SMILES notation for (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
The canonical SMILES for (4aR,9aR)-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)CC1.
What is the InChIKey of (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
The InChIKey is XZULADJUPYURTL-IUODEOHRSA-N. The full InChI is InChI=1S/C15H24O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one?
(4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one has a molecular weight of 220.36 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 10536930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).