[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate

C16H24O3 — CID 164616274

IUPAC[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C16H24O3/c1-11-5-4-7-16(3)8-6-13(9-14(11)16)15(18)10-19-12(2)17/h5,13-14H,4,6-10H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyFPWPJHJOEAMNQW-LZWOXQAQSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds3

About [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate

[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate (PubChem CID 164616274) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate
PubChem CID164616274
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C16H24O3/c1-11-5-4-7-16(3)8-6-13(9-14(11)16)15(18)10-19-12(2)17/h5,13-14H,4,6-10H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyFPWPJHJOEAMNQW-LZWOXQAQSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate (CID 164616274) is [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1.
What is the InChIKey of [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate?
The InChIKey is FPWPJHJOEAMNQW-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-5-4-7-16(3)8-6-13(9-14(11)16)15(18)10-19-12(2)17/h5,13-14H,4,6-10H2,1-3H3/t13-,14+,16-/m0/s1.
What are the key properties of [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate?
[2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 164616274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).