(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone

C20H22O4 — CID 70475095

IUPAC(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)CC(O)C(Cc2ccccc2)C(O)C1
InChIInChI=1S/C20H22O4/c21-17-12-20(24,19(23)15-9-5-2-6-10-15)13-18(22)16(17)11-14-7-3-1-4-8-14/h1-10,16-18,21-22,24H,11-13H2
InChIKeyUWSFZKDNRYTSGQ-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.97
Rot. Bonds4

About (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone

(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone (PubChem CID 70475095) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone.

Molecular Properties

Compound Name(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
PubChem CID70475095
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)CC(O)C(Cc2ccccc2)C(O)C1
InChIInChI=1S/C20H22O4/c21-17-12-20(24,19(23)15-9-5-2-6-10-15)13-18(22)16(17)11-14-7-3-1-4-8-14/h1-10,16-18,21-22,24H,11-13H2
InChIKeyUWSFZKDNRYTSGQ-UHFFFAOYSA-N
XLogP1.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R,4S)-2-benzyl-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 46842300
benzyl-(3-hydroxy-1-methylcyclobutyl)carbamic acid
CID 118085296
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708
2-[(3S,4R)-1-(aminomethyl)-3,4-dibenzylcyclopentyl]acetic acid
CID 69444578
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
(2-benzylpyrrolidin-2-yl)-phenylmethanone
CID 594890
1-(3-benzyl-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethanone
CID 19784679
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone?
The IUPAC name of (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone (CID 70475095) is (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone.
What is the SMILES notation for (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone?
The canonical SMILES for (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone is O=C(c1ccccc1)C1(O)CC(O)C(Cc2ccccc2)C(O)C1.
What is the InChIKey of (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone?
The InChIKey is UWSFZKDNRYTSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c21-17-12-20(24,19(23)15-9-5-2-6-10-15)13-18(22)16(17)11-14-7-3-1-4-8-14/h1-10,16-18,21-22,24H,11-13H2.
What are the key properties of (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone?
(4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone has a molecular weight of 326.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,3,5-trihydroxycyclohexyl)-phenylmethanone is sourced from PubChem (CID 70475095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).