methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate

C18H16O3 — CID 11000447

IUPACmethyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H]2O[C@H]12
InChIInChI=1S/C18H16O3/c1-20-18(19)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)16-17(15)21-16/h2-10,14-17H,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyCDODIJGSWWQGRO-LTIDMASMSA-N
MW280.32 g/mol
LogP3.06
Rot. Bonds2

About methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate

methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate (PubChem CID 11000447) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate
PubChem CID11000447
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H]2O[C@H]12
InChIInChI=1S/C18H16O3/c1-20-18(19)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)16-17(15)21-16/h2-10,14-17H,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyCDODIJGSWWQGRO-LTIDMASMSA-N
XLogP3.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.06
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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Related Compounds

4-Hydroxy-3-(hydroxymethyl)-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 235419
benzyl (1S,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 145987328
benzyl (1R,2S,5S,8R,9S,10S,14R,15R,17S,19R,21R)-1,2,8,9,15,20,20-heptamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricos-11-ene-5-carboxylate
CID 44433761
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(phenylmethoxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 71683054
(3aR,4aR,6R,8aR,9aR)-8a-methyl-3,5-dimethylidene-6-phenylmethoxy-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 145987520
benzyl (1S,2R,4aR,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 145993945
[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3S)-3-phenyloxirane-2-carboxylate
CID 97543951
Methyl 2-((benzyloxy)methyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 358281
(4aR,5R,6aS,6bR,10S,12aR)-5,10-dibenzyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 86574125
Methyl 1-methoxy-5-methyl-3-phenylmethoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 357747
[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-decylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 56613807
[(2R)-1,1,1-trifluorooctan-2-yl] 1-[4-(4-dodecylphenyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 56630745

Frequently Asked Questions

What is the IUPAC name of methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate?
The IUPAC name of methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate (CID 11000447) is methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate.
What is the SMILES notation for methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate?
The canonical SMILES for methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H]2O[C@H]12.
What is the InChIKey of methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate?
The InChIKey is CDODIJGSWWQGRO-LTIDMASMSA-N. The full InChI is InChI=1S/C18H16O3/c1-20-18(19)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)16-17(15)21-16/h2-10,14-17H,1H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate?
methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,2S,3R,7bS)-3-phenyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2-carboxylate is sourced from PubChem (CID 11000447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).