[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate

C27H32O4 — CID 102073106

IUPAC[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate
SMILESCC1(C)O[C@H]1C(=O)O[C@@H]1C[C@H]2CC[C@]1(C(O)(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C27H32O4/c1-24(2)20-15-16-26(24,21(17-20)30-23(28)22-25(3,4)31-22)27(29,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-22,29H,15-17H2,1-4H3/t20-,21-,22+,26-/m1/s1
InChIKeyVGMUYFQDICVXHK-ZUVQJFRASA-N
MW420.55 g/mol
LogP4.84
Rot. Bonds5

About [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate

[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate (PubChem CID 102073106) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate
PubChem CID102073106
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate
SMILESCC1(C)O[C@H]1C(=O)O[C@@H]1C[C@H]2CC[C@]1(C(O)(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C27H32O4/c1-24(2)20-15-16-26(24,21(17-20)30-23(28)22-25(3,4)31-22)27(29,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-22,29H,15-17H2,1-4H3/t20-,21-,22+,26-/m1/s1
InChIKeyVGMUYFQDICVXHK-ZUVQJFRASA-N
XLogP4.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 135079921
[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
CID 100992403
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
2-phenoxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 2921422

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate (CID 102073106) is [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate is CC1(C)O[C@H]1C(=O)O[C@@H]1C[C@H]2CC[C@]1(C(O)(c1ccccc1)c1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate?
The InChIKey is VGMUYFQDICVXHK-ZUVQJFRASA-N. The full InChI is InChI=1S/C27H32O4/c1-24(2)20-15-16-26(24,21(17-20)30-23(28)22-25(3,4)31-22)27(29,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-22,29H,15-17H2,1-4H3/t20-,21-,22+,26-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate?
[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 102073106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).