(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C14H22O3 — CID 164781575

IUPAC(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(=O)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](C)[C@]2(O)C1
InChIInChI=1S/C14H22O3/c1-9-12(16)5-7-13(3)6-4-11(10(2)15)8-14(9,13)17/h9,11,17H,4-8H2,1-3H3/t9-,11+,13+,14+/m0/s1
InChIKeyVMRBALAVPGEUPS-RMIQQSQVSA-N
MW238.33 g/mol
LogP2.11
Rot. Bonds1

About (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 164781575) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID164781575
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC(=O)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](C)[C@]2(O)C1
InChIInChI=1S/C14H22O3/c1-9-12(16)5-7-13(3)6-4-11(10(2)15)8-14(9,13)17/h9,11,17H,4-8H2,1-3H3/t9-,11+,13+,14+/m0/s1
InChIKeyVMRBALAVPGEUPS-RMIQQSQVSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781652
(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781611
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
2,3,3-trimethylcyclopentan-1-one
CID 12842713
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
1-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone;1-[(2S,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 161105965
1-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 146509778
1-(4-amino-4-hydroxycyclohexyl)ethanone
CID 45108322
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone
CID 21325815

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 164781575) is (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is CC(=O)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](C)[C@]2(O)C1.
What is the InChIKey of (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is VMRBALAVPGEUPS-RMIQQSQVSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-12(16)5-7-13(3)6-4-11(10(2)15)8-14(9,13)17/h9,11,17H,4-8H2,1-3H3/t9-,11+,13+,14+/m0/s1.
What are the key properties of (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 164781575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).