[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate

C19H28O4 — CID 45102526

IUPAC[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
SMILESCC(=O)O/C=C(/C)[C@H]1[C@@H](OC(C)=O)CCC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1
InChIKeyFWAFQYXFYWBKQW-NCEFMJJWSA-N
MW320.43 g/mol
LogP4.16
Rot. Bonds3

About [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate

[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate (PubChem CID 45102526) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
PubChem CID45102526
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
SMILESCC(=O)O/C=C(/C)[C@H]1[C@@H](OC(C)=O)CCC2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1
InChIKeyFWAFQYXFYWBKQW-NCEFMJJWSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
The IUPAC name of [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate (CID 45102526) is [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate.
What is the SMILES notation for [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
The canonical SMILES for [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate is CC(=O)O/C=C(/C)[C@H]1[C@@H](OC(C)=O)CCC2=CCC[C@H](C)[C@]21C.
What is the InChIKey of [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
The InChIKey is FWAFQYXFYWBKQW-NCEFMJJWSA-N. The full InChI is InChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1.
What are the key properties of [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
[(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate has a molecular weight of 320.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate is sourced from PubChem (CID 45102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).