(2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone

C36H36O4 — CID 139114971

IUPAC(2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone
SMILESCc1cccc(C(=O)[C@H]2C[C@@]2(C)c2ccccc2)c1O.Cc1cccc(C(=O)[C@H]2C[C@@]2(C)c2ccccc2)c1O
InChIInChI=1S/2C18H18O2/c2*1-12-7-6-10-14(16(12)19)17(20)15-11-18(15,2)13-8-4-3-5-9-13/h2*3-10,15,19H,11H2,1-2H3/t2*15-,18+/m11/s1
InChIKeyUXYFJAQCVVROFI-ZJFCGFEMSA-N
MW532.68 g/mol
LogP7.72
Rot. Bonds6

About (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone

(2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone (PubChem CID 139114971) has the molecular formula C36H36O4 and a molecular weight of 532.68 g/mol. Its IUPAC name is (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name(2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone
PubChem CID139114971
Molecular FormulaC36H36O4
Molecular Weight532.68 g/mol
Exact Mass532.26
IUPAC Name(2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone
SMILESCc1cccc(C(=O)[C@H]2C[C@@]2(C)c2ccccc2)c1O.Cc1cccc(C(=O)[C@H]2C[C@@]2(C)c2ccccc2)c1O
InChIInChI=1S/2C18H18O2/c2*1-12-7-6-10-14(16(12)19)17(20)15-11-18(15,2)13-8-4-3-5-9-13/h2*3-10,15,19H,11H2,1-2H3/t2*15-,18+/m11/s1
InChIKeyUXYFJAQCVVROFI-ZJFCGFEMSA-N
XLogP7.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone?
The IUPAC name of (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone (CID 139114971) is (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone.
What is the SMILES notation for (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone?
The canonical SMILES for (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone is Cc1cccc(C(=O)[C@H]2C[C@@]2(C)c2ccccc2)c1O.Cc1cccc(C(=O)[C@H]2C[C@@]2(C)c2ccccc2)c1O.
What is the InChIKey of (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone?
The InChIKey is UXYFJAQCVVROFI-ZJFCGFEMSA-N. The full InChI is InChI=1S/2C18H18O2/c2*1-12-7-6-10-14(16(12)19)17(20)15-11-18(15,2)13-8-4-3-5-9-13/h2*3-10,15,19H,11H2,1-2H3/t2*15-,18+/m11/s1.
What are the key properties of (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone?
(2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone has a molecular weight of 532.68 g/mol, XLogP of 7.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylphenyl)-[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 139114971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).