(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol

C24H30O12 — CID 134423364

IUPAC(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
SMILESOCC1O[C@H](Oc2ccc(-c3ccc(O[C@H]4OC(CO)[C@@H](O)C(O)C4O)cc3)cc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H30O12/c25-9-15-17(27)19(29)21(31)23(35-15)33-13-5-1-11(2-6-13)12-3-7-14(8-4-12)34-24-22(32)20(30)18(28)16(10-26)36-24/h1-8,15-32H,9-10H2/t15?,16?,17-,18-,19?,20?,21?,22?,23+,24+/m1/s1
InChIKeyFHMAENUHOXZAME-FZGKYJLHSA-N
MW510.49 g/mol
LogP-2.29
Rot. Bonds7

About (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol

(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol (PubChem CID 134423364) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
PubChem CID134423364
Molecular FormulaC24H30O12
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
SMILESOCC1O[C@H](Oc2ccc(-c3ccc(O[C@H]4OC(CO)[C@@H](O)C(O)C4O)cc3)cc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C24H30O12/c25-9-15-17(27)19(29)21(31)23(35-15)33-13-5-1-11(2-6-13)12-3-7-14(8-4-12)34-24-22(32)20(30)18(28)16(10-26)36-24/h1-8,15-32H,9-10H2/t15?,16?,17-,18-,19?,20?,21?,22?,23+,24+/m1/s1
InChIKeyFHMAENUHOXZAME-FZGKYJLHSA-N
XLogP-2.29
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol (CID 134423364) is (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol is OCC1O[C@H](Oc2ccc(-c3ccc(O[C@H]4OC(CO)[C@@H](O)C(O)C4O)cc3)cc2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is FHMAENUHOXZAME-FZGKYJLHSA-N. The full InChI is InChI=1S/C24H30O12/c25-9-15-17(27)19(29)21(31)23(35-15)33-13-5-1-11(2-6-13)12-3-7-14(8-4-12)34-24-22(32)20(30)18(28)16(10-26)36-24/h1-8,15-32H,9-10H2/t15?,16?,17-,18-,19?,20?,21?,22?,23+,24+/m1/s1.
What are the key properties of (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 510.49 g/mol, XLogP of -2.29, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 134423364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).