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

C19H28O4 — CID 45102528

IUPAC[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
SMILESCC(=O)O/C=C(\C)[C@H]1[C@@H](OC(C)=O)CC=C2CCC[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/h9,11,13,17-18H,6-8,10H2,1-5H3/b12-11+/t13-,17-,18-,19+/m0/s1
InChIKeyJOLPOPTXXUNHQE-FJYZZUQMSA-N
MW320.43 g/mol
LogP4.16
Rot. Bonds3

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

[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate (PubChem CID 45102528) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
PubChem CID45102528
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
SMILESCC(=O)O/C=C(\C)[C@H]1[C@@H](OC(C)=O)CC=C2CCC[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/h9,11,13,17-18H,6-8,10H2,1-5H3/b12-11+/t13-,17-,18-,19+/m0/s1
InChIKeyJOLPOPTXXUNHQE-FJYZZUQMSA-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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Related Compounds

[(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 154734450
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
1-[(8S,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69040252
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439
[(8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837663
1,7,7a-trimethyl-1-(4-methylpent-3-enyl)-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 71447340
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954
[(1S,2R,5S,10S,11E,14R,15S)-5-hydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadeca-7,11-dienyl] acetate
CID 177428448
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
CID 154085877
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
The IUPAC name of [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate (CID 45102528) is [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate.
What is the SMILES notation for [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
The canonical SMILES for [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate is CC(=O)O/C=C(\C)[C@H]1[C@@H](OC(C)=O)CC=C2CCC[C@H](C)[C@]21C.
What is the InChIKey of [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
The InChIKey is JOLPOPTXXUNHQE-FJYZZUQMSA-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/h9,11,13,17-18H,6-8,10H2,1-5H3/b12-11+/t13-,17-,18-,19+/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate?
[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-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 [(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate is sourced from PubChem (CID 45102528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).