phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone

C41H32O11 — CID 22848822

IUPACphenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
SMILESO=C(c1ccccc1)C1(O)[C@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)C(O)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C41H32O11/c42-31(26-16-6-1-7-17-26)37(48)36(47)38(49,32(43)27-18-8-2-9-19-27)40(51,34(45)29-22-12-4-13-23-29)41(52,35(46)30-24-14-5-15-25-30)39(37,50)33(44)28-20-10-3-11-21-28/h1-25,36,47-52H/t36?,37-,38+,39+,40-,41?
InChIKeyZGTUDJGQAAYHQJ-QWVFVTBUSA-N
MW700.70 g/mol
LogP2.43
Rot. Bonds10

About phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone

phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone (PubChem CID 22848822) has the molecular formula C41H32O11 and a molecular weight of 700.70 g/mol. Its IUPAC name is phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone.

Molecular Properties

Compound Namephenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
PubChem CID22848822
Molecular FormulaC41H32O11
Molecular Weight700.70 g/mol
Exact Mass700.19
IUPAC Namephenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
SMILESO=C(c1ccccc1)C1(O)[C@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)C(O)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C41H32O11/c42-31(26-16-6-1-7-17-26)37(48)36(47)38(49,32(43)27-18-8-2-9-19-27)40(51,34(45)29-22-12-4-13-23-29)41(52,35(46)30-24-14-5-15-25-30)39(37,50)33(44)28-20-10-3-11-21-28/h1-25,36,47-52H/t36?,37-,38+,39+,40-,41?
InChIKeyZGTUDJGQAAYHQJ-QWVFVTBUSA-N
XLogP2.43
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.70
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
CID 91441037
1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 57014626
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 139898239
1,2-diphenylethane-1,2-dione;iron
CID 70488368
phenyl-[(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035581
phenyl-[(3R,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035583
(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)-phenylmethanone
CID 67286105
phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone
CID 139632290

Frequently Asked Questions

What is the IUPAC name of phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone?
The IUPAC name of phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone (CID 22848822) is phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone.
What is the SMILES notation for phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone?
The canonical SMILES for phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone is O=C(c1ccccc1)C1(O)[C@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)C(O)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone?
The InChIKey is ZGTUDJGQAAYHQJ-QWVFVTBUSA-N. The full InChI is InChI=1S/C41H32O11/c42-31(26-16-6-1-7-17-26)37(48)36(47)38(49,32(43)27-18-8-2-9-19-27)40(51,34(45)29-22-12-4-13-23-29)41(52,35(46)30-24-14-5-15-25-30)39(37,50)33(44)28-20-10-3-11-21-28/h1-25,36,47-52H/t36?,37-,38+,39+,40-,41?.
What are the key properties of phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone?
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone has a molecular weight of 700.70 g/mol, XLogP of 2.43, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone is sourced from PubChem (CID 22848822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).