(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one

C20H28O3 — CID 101477139

IUPAC(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one
SMILESCC(=O)CC[C@H]1[C@@H](C[C@@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C
InChIInChI=1S/C20H28O3/c1-12-10-15(7-9-18(12)22)19(23)13(2)11-17-16(20(17,4)5)8-6-14(3)21/h7,9-10,13,16-17,22H,6,8,11H2,1-5H3/t13-,16+,17-/m1/s1
InChIKeyXBFZOHMYMWZROB-XOKHGSTOSA-N
MW316.44 g/mol
LogP4.55
Rot. Bonds7

About (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one

(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one (PubChem CID 101477139) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one
PubChem CID101477139
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one
SMILESCC(=O)CC[C@H]1[C@@H](C[C@@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C
InChIInChI=1S/C20H28O3/c1-12-10-15(7-9-18(12)22)19(23)13(2)11-17-16(20(17,4)5)8-6-14(3)21/h7,9-10,13,16-17,22H,6,8,11H2,1-5H3/t13-,16+,17-/m1/s1
InChIKeyXBFZOHMYMWZROB-XOKHGSTOSA-N
XLogP4.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one?
The IUPAC name of (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one (CID 101477139) is (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one?
The canonical SMILES for (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one is CC(=O)CC[C@H]1[C@@H](C[C@@H](C)C(=O)c2ccc(O)c(C)c2)C1(C)C.
What is the InChIKey of (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one?
The InChIKey is XBFZOHMYMWZROB-XOKHGSTOSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-10-15(7-9-18(12)22)19(23)13(2)11-17-16(20(17,4)5)8-6-14(3)21/h7,9-10,13,16-17,22H,6,8,11H2,1-5H3/t13-,16+,17-/m1/s1.
What are the key properties of (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one?
(2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1R,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-(4-hydroxy-3-methylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 101477139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).