(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C14H20O2 — CID 10846585

IUPAC(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(=O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C)CC1=O
InChIInChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m0/s1
InChIKeyXNORMQKITMTNGH-DRCTWCGVSA-N
MW220.31 g/mol
LogP2.92
Rot. Bonds1

About (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 10846585) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID10846585
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESCC(=O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C)CC1=O
InChIInChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m0/s1
InChIKeyXNORMQKITMTNGH-DRCTWCGVSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 10846585) is (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is CC(=O)C1=C[C@@]2(C)[C@H](CCC[C@@H]2C)CC1=O.
What is the InChIKey of (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is XNORMQKITMTNGH-DRCTWCGVSA-N. The full InChI is InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m0/s1.
What are the key properties of (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 220.31 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 10846585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).