1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone

C18H28O2 — CID 132594644

IUPAC1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
SMILESCC(=O)[C@H]1[C@H]2[C@H](C=C(C)[C@@H]1[C@]1(C)O[C@H]1C)CCC[C@@H]2C
InChIInChI=1S/C18H28O2/c1-10-7-6-8-14-9-11(2)17(18(5)13(4)20-18)16(12(3)19)15(10)14/h9-10,13-17H,6-8H2,1-5H3/t10-,13-,14-,15+,16-,17-,18+/m0/s1
InChIKeyFFYQDBBQFAYIDR-KYQAQGQRSA-N
MW276.42 g/mol
LogP4.00
Rot. Bonds2

About 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone

1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone (PubChem CID 132594644) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
PubChem CID132594644
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
SMILESCC(=O)[C@H]1[C@H]2[C@H](C=C(C)[C@@H]1[C@]1(C)O[C@H]1C)CCC[C@@H]2C
InChIInChI=1S/C18H28O2/c1-10-7-6-8-14-9-11(2)17(18(5)13(4)20-18)16(12(3)19)15(10)14/h9-10,13-17H,6-8H2,1-5H3/t10-,13-,14-,15+,16-,17-,18+/m0/s1
InChIKeyFFYQDBBQFAYIDR-KYQAQGQRSA-N
XLogP4.00
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone (CID 132594644) is 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone is CC(=O)[C@H]1[C@H]2[C@H](C=C(C)[C@@H]1[C@]1(C)O[C@H]1C)CCC[C@@H]2C.
What is the InChIKey of 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
The InChIKey is FFYQDBBQFAYIDR-KYQAQGQRSA-N. The full InChI is InChI=1S/C18H28O2/c1-10-7-6-8-14-9-11(2)17(18(5)13(4)20-18)16(12(3)19)15(10)14/h9-10,13-17H,6-8H2,1-5H3/t10-,13-,14-,15+,16-,17-,18+/m0/s1.
What are the key properties of 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone?
1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone has a molecular weight of 276.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aR,8S,8aR)-2-[(2S,3S)-2,3-dimethyloxiran-2-yl]-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone is sourced from PubChem (CID 132594644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).