[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C16H24O4 — CID 162923254

IUPAC[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](C)CCC[C@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O4/c1-10-6-5-7-16(4)9-15(20-12(3)18)14(8-13(10)16)19-11(2)17/h8,10,14-15H,5-7,9H2,1-4H3/t10-,14-,15-,16+/m0/s1
InChIKeyOGDBCVYCURFRRJ-BLQKSXIESA-N
MW280.36 g/mol
LogP3.01
Rot. Bonds2

About [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 162923254) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID162923254
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](C)CCC[C@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H24O4/c1-10-6-5-7-16(4)9-15(20-12(3)18)14(8-13(10)16)19-11(2)17/h8,10,14-15H,5-7,9H2,1-4H3/t10-,14-,15-,16+/m0/s1
InChIKeyOGDBCVYCURFRRJ-BLQKSXIESA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
CID 156012411
2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
CID 10569626
12-O-Acetylphysacoztomatin
CID 46873593
[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 71579299
Agathadiol diacetate
CID 91884742
(6b,7b,13R)-6,7-Diacetoxy-8,14-labdadiene-13-ol
CID 18008143
[(E)-5-[(3S,4S,4aS,8aS)-3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 24853963
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
Coralloidin A
CID 184529
[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795
[(E,4R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 21724985

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 162923254) is [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H](C)CCC[C@]2(C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is OGDBCVYCURFRRJ-BLQKSXIESA-N. The full InChI is InChI=1S/C16H24O4/c1-10-6-5-7-16(4)9-15(20-12(3)18)14(8-13(10)16)19-11(2)17/h8,10,14-15H,5-7,9H2,1-4H3/t10-,14-,15-,16+/m0/s1.
What are the key properties of [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 280.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8aR)-3-acetyloxy-5,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 162923254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).