2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate

C17H28O3 — CID 135035011

IUPAC2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1C(=O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H28O3/c1-12(18)20-11-8-13-14(19)6-7-15-16(2,3)9-5-10-17(13,15)4/h13,15H,5-11H2,1-4H3/t13-,15-,17+/m0/s1
InChIKeyGOAABOICABAIDP-JLJPHGGASA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds3

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

2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate (PubChem CID 135035011) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
PubChem CID135035011
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1C(=O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C17H28O3/c1-12(18)20-11-8-13-14(19)6-7-15-16(2,3)9-5-10-17(13,15)4/h13,15H,5-11H2,1-4H3/t13-,15-,17+/m0/s1
InChIKeyGOAABOICABAIDP-JLJPHGGASA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate (CID 135035011) is 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate is CC(=O)OCC[C@H]1C(=O)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
The InChIKey is GOAABOICABAIDP-JLJPHGGASA-N. The full InChI is InChI=1S/C17H28O3/c1-12(18)20-11-8-13-14(19)6-7-15-16(2,3)9-5-10-17(13,15)4/h13,15H,5-11H2,1-4H3/t13-,15-,17+/m0/s1.
What are the key properties of 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate?
2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 135035011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).