4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C23H36O7 — CID 59939251

IUPAC4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCC1CC(CC2C(CO)CC(CCc3ccccc3)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C23H36O7/c24-11-16-8-14(7-6-13-4-2-1-3-5-13)19(26)22(29)18(16)10-15-9-17(12-25)21(28)23(30)20(15)27/h1-5,14-30H,6-12H2
InChIKeyVIKIVAPSBJRPNQ-UHFFFAOYSA-N
MW424.53 g/mol
LogP-0.31
Rot. Bonds7

About 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 59939251) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID59939251
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCC1CC(CC2C(CO)CC(CCc3ccccc3)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C23H36O7/c24-11-16-8-14(7-6-13-4-2-1-3-5-13)19(26)22(29)18(16)10-15-9-17(12-25)21(28)23(30)20(15)27/h1-5,14-30H,6-12H2
InChIKeyVIKIVAPSBJRPNQ-UHFFFAOYSA-N
XLogP-0.31
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 5-0.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene
CID 102318249
(4R,6R)-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
CID 101209097
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
(2S,4R,5S)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolane-2,3-diol
CID 174151377
(1R,2R,3R,4S)-3-(3-phenylpropyl)bicyclo[2.2.1]heptan-2-ol
CID 125469630
(1S,3R,4R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 176819979
(1S,2S,3S,4S,5R)-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 11332802
2-[2-[(2-methoxycyclopropyl)methoxymethyl]cyclopropyl]ethylbenzene
CID 166875667
2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane
CID 72711714
(1S,2R,3R)-5-amino-2-methyl-3-(2-phenylethyl)cyclohexan-1-ol
CID 71090567

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 59939251) is 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OCC1CC(CC2C(CO)CC(CCc3ccccc3)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is VIKIVAPSBJRPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c24-11-16-8-14(7-6-13-4-2-1-3-5-13)19(26)22(29)18(16)10-15-9-17(12-25)21(28)23(30)20(15)27/h1-5,14-30H,6-12H2.
What are the key properties of 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 424.53 g/mol, XLogP of -0.31, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-dihydroxy-6-(hydroxymethyl)-4-(2-phenylethyl)cyclohexyl]methyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 59939251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).