[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate

C18H22O3 — CID 11403441

IUPAC[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
SMILESC[C@@]12CCC[C@H]3O[C@]31CCC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-17-11-5-10-15-18(17,21-15)12-6-9-14(17)20-16(19)13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-,15-,17+,18-/m1/s1
InChIKeyHJHLNAWKPIIEMS-XYVMCAHJSA-N
MW286.37 g/mol
LogP3.72
Rot. Bonds2

About [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate

[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate (PubChem CID 11403441) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate.

Molecular Properties

Compound Name[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
PubChem CID11403441
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
SMILESC[C@@]12CCC[C@H]3O[C@]31CCC[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C18H22O3/c1-17-11-5-10-15-18(17,21-15)12-6-9-14(17)20-16(19)13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-,15-,17+,18-/m1/s1
InChIKeyHJHLNAWKPIIEMS-XYVMCAHJSA-N
XLogP3.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate?
The IUPAC name of [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate (CID 11403441) is [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate.
What is the SMILES notation for [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate?
The canonical SMILES for [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate is C[C@@]12CCC[C@H]3O[C@]31CCC[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate?
The InChIKey is HJHLNAWKPIIEMS-XYVMCAHJSA-N. The full InChI is InChI=1S/C18H22O3/c1-17-11-5-10-15-18(17,21-15)12-6-9-14(17)20-16(19)13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-,15-,17+,18-/m1/s1.
What are the key properties of [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate?
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate has a molecular weight of 286.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate is sourced from PubChem (CID 11403441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).