(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

C14H20O3 — CID 71681103

IUPAC(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC(=O)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1
InChIInChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyOQDPINWRWLARPI-UBHSHLNASA-N
MW236.31 g/mol
LogP2.03
Rot. Bonds1

About (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 71681103) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID71681103
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC(=O)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1
InChIInChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13-,14-/m0/s1
InChIKeyOQDPINWRWLARPI-UBHSHLNASA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

9alpha,11-Dihydroxydrim-7-en-6-one
CID 14489281
(4aS,6S,8aR)-6-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)-4a,5,6,7,8,8a-hexahydronaphthalen-2(1H)-one
CID 57393409
Isopetasol
CID 11746594
Tessaric Acid
CID 14527134
3-(2-Hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 75079051
alpha-Rotunol
CID 12315078
[1R-(1alpha,4aalpha,7alpha,8abeta)]-4a,5,6,7,8,8a-Hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(1H)-naphthalenone
CID 15601417
Aubergenone
CID 15601418
13-Hydroxy-7,14-labdadien-6-one
CID 23757252
2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14466181
9alpha-Hydroxyl-9-aldehyde-5alpha-drim-7-en-6-one
CID 53248405
(4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
CID 44427460

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 71681103) is (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one is CC(=O)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1.
What is the InChIKey of (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is OQDPINWRWLARPI-UBHSHLNASA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13-,14-/m0/s1.
What are the key properties of (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one?
(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 71681103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).