[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate

C14H22O4 — CID 11957939

IUPAC[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](C)[C@]2(O)CC(=O)CC[C@@]12C
InChIInChI=1S/C14H22O4/c1-9-4-5-12(18-10(2)15)13(3)7-6-11(16)8-14(9,13)17/h9,12,17H,4-8H2,1-3H3/t9-,12+,13-,14+/m0/s1
InChIKeySWVCJUSGGUUQOP-GSVCSZOMSA-N
MW254.33 g/mol
LogP1.84
Rot. Bonds1

About [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 11957939) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID11957939
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](C)[C@]2(O)CC(=O)CC[C@@]12C
InChIInChI=1S/C14H22O4/c1-9-4-5-12(18-10(2)15)13(3)7-6-11(16)8-14(9,13)17/h9,12,17H,4-8H2,1-3H3/t9-,12+,13-,14+/m0/s1
InChIKeySWVCJUSGGUUQOP-GSVCSZOMSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate (CID 11957939) is [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1CC[C@H](C)[C@]2(O)CC(=O)CC[C@@]12C.
What is the InChIKey of [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is SWVCJUSGGUUQOP-GSVCSZOMSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-4-5-12(18-10(2)15)13(3)7-6-11(16)8-14(9,13)17/h9,12,17H,4-8H2,1-3H3/t9-,12+,13-,14+/m0/s1.
What are the key properties of [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 254.33 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 11957939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).