(8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one

C16H22O — CID 23650012

IUPAC(8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one
SMILESCC1=C[C@@]2(C)C(=O)CC(C)(C)C2=CC(C)=C1C
InChIInChI=1S/C16H22O/c1-10-7-13-15(4,5)9-14(17)16(13,6)8-11(2)12(10)3/h7-8H,9H2,1-6H3/t16-/m1/s1
InChIKeyKPTVGVCLLGVPTM-MRXNPFEDSA-N
MW230.35 g/mol
LogP4.21
Rot. Bonds

About (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one

(8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one (PubChem CID 23650012) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one.

Molecular Properties

Compound Name(8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one
PubChem CID23650012
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one
SMILESCC1=C[C@@]2(C)C(=O)CC(C)(C)C2=CC(C)=C1C
InChIInChI=1S/C16H22O/c1-10-7-13-15(4,5)9-14(17)16(13,6)8-11(2)12(10)3/h7-8H,9H2,1-6H3/t16-/m1/s1
InChIKeyKPTVGVCLLGVPTM-MRXNPFEDSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one?
The IUPAC name of (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one (CID 23650012) is (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one.
What is the SMILES notation for (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one?
The canonical SMILES for (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one is CC1=C[C@@]2(C)C(=O)CC(C)(C)C2=CC(C)=C1C.
What is the InChIKey of (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one?
The InChIKey is KPTVGVCLLGVPTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O/c1-10-7-13-15(4,5)9-14(17)16(13,6)8-11(2)12(10)3/h7-8H,9H2,1-6H3/t16-/m1/s1.
What are the key properties of (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one?
(8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-3,3,5,6,7,8a-hexamethyl-2H-azulen-1-one is sourced from PubChem (CID 23650012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).