(3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one

C15H24O2 — CID 162964701

IUPAC(3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one
SMILESCC(=O)[C@H]1[C@H]2CC(=O)C[C@@]2(C)CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-10(16)13-12-8-11(17)9-15(12,4)7-5-6-14(13,2)3/h12-13H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
InChIKeyMMKGCZLPPJRCFV-VNHYZAJKSA-N
MW236.35 g/mol
LogP3.39
Rot. Bonds1

About (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one

(3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one (PubChem CID 162964701) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one.

Molecular Properties

Compound Name(3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one
PubChem CID162964701
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one
SMILESCC(=O)[C@H]1[C@H]2CC(=O)C[C@@]2(C)CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-10(16)13-12-8-11(17)9-15(12,4)7-5-6-14(13,2)3/h12-13H,5-9H2,1-4H3/t12-,13+,15-/m1/s1
InChIKeyMMKGCZLPPJRCFV-VNHYZAJKSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one?
The IUPAC name of (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one (CID 162964701) is (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one.
What is the SMILES notation for (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one?
The canonical SMILES for (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one is CC(=O)[C@H]1[C@H]2CC(=O)C[C@@]2(C)CCCC1(C)C.
What is the InChIKey of (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one?
The InChIKey is MMKGCZLPPJRCFV-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(16)13-12-8-11(17)9-15(12,4)7-5-6-14(13,2)3/h12-13H,5-9H2,1-4H3/t12-,13+,15-/m1/s1.
What are the key properties of (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one?
(3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR)-4-acetyl-5,5,8a-trimethyl-3,3a,4,6,7,8-hexahydro-1H-azulen-2-one is sourced from PubChem (CID 162964701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).