(4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

C14H18O3 — CID 163007783

IUPAC(4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC(=O)C1=CC2=C(C)C(=O)C[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C14H18O3/c1-8-11-6-10(9(2)15)4-5-14(11,3)13(17)7-12(8)16/h6,13,17H,4-5,7H2,1-3H3/t13-,14-/m1/s1
InChIKeyMCUKAMGCUXAEIP-ZIAGYGMSSA-N
MW234.29 g/mol
LogP1.95
Rot. Bonds1

About (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

(4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 163007783) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID163007783
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC(=O)C1=CC2=C(C)C(=O)C[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C14H18O3/c1-8-11-6-10(9(2)15)4-5-14(11,3)13(17)7-12(8)16/h6,13,17H,4-5,7H2,1-3H3/t13-,14-/m1/s1
InChIKeyMCUKAMGCUXAEIP-ZIAGYGMSSA-N
XLogP1.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 163007783) is (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is CC(=O)C1=CC2=C(C)C(=O)C[C@@H](O)[C@]2(C)CC1.
What is the InChIKey of (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is MCUKAMGCUXAEIP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-11-6-10(9(2)15)4-5-14(11,3)13(17)7-12(8)16/h6,13,17H,4-5,7H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
(4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 234.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-7-acetyl-4-hydroxy-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 163007783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).