(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H26O6 — CID 58596952

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(C=C3CCC(O)CC3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H26O6/c20-10-15-16(22)17(23)18(24)19(25-15)13-3-1-2-12(9-13)8-11-4-6-14(21)7-5-11/h1-3,8-9,14-24H,4-7,10H2/b11-8-/t14?,15-,16-,17+,18-,19+/m1/s1
InChIKeyAXDXBNWVMRCRDT-QHBPDUPBSA-N
MW350.41 g/mol
LogP0.52
Rot. Bonds3

About (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58596952) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58596952
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(C=C3CCC(O)CC3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H26O6/c20-10-15-16(22)17(23)18(24)19(25-15)13-3-1-2-12(9-13)8-11-4-6-14(21)7-5-11/h1-3,8-9,14-24H,4-7,10H2/b11-8-/t14?,15-,16-,17+,18-,19+/m1/s1
InChIKeyAXDXBNWVMRCRDT-QHBPDUPBSA-N
XLogP0.52
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
CID 71730798
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500
(2R,3S,4R,5S,6R)-2-[3-[4-[3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90251075
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58596952) is (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(C=C3CCC(O)CC3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AXDXBNWVMRCRDT-QHBPDUPBSA-N. The full InChI is InChI=1S/C19H26O6/c20-10-15-16(22)17(23)18(24)19(25-15)13-3-1-2-12(9-13)8-11-4-6-14(21)7-5-11/h1-3,8-9,14-24H,4-7,10H2/b11-8-/t14?,15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 350.41 g/mol, XLogP of 0.52, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-hydroxycyclohexylidene)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58596952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).