(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C25H38O15 — CID 90941499

IUPAC(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OCc3ccccc3)C(O)[C@H]2O)C(O)C(O[C@@H]2C[C@@H](O)[C@@H](O)C(CO)O2)[C@H]1O
InChIInChI=1S/C25H38O15/c26-7-13-17(30)12(29)6-16(36-13)39-23-18(31)14(8-27)37-25(21(23)34)40-22-15(9-28)38-24(20(33)19(22)32)35-10-11-4-2-1-3-5-11/h1-5,12-34H,6-10H2/t12-,13?,14?,15?,16-,17-,18+,19-,20?,21?,22-,23?,24-,25+/m1/s1
InChIKeyNOSQKYNTGASNHX-MCHYLQKCSA-N
MW578.56 g/mol
LogP-4.32
Rot. Bonds10

About (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 90941499) has the molecular formula C25H38O15 and a molecular weight of 578.56 g/mol. Its IUPAC name is (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID90941499
Molecular FormulaC25H38O15
Molecular Weight578.56 g/mol
Exact Mass578.22
IUPAC Name(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OCc3ccccc3)C(O)[C@H]2O)C(O)C(O[C@@H]2C[C@@H](O)[C@@H](O)C(CO)O2)[C@H]1O
InChIInChI=1S/C25H38O15/c26-7-13-17(30)12(29)6-16(36-13)39-23-18(31)14(8-27)37-25(21(23)34)40-22-15(9-28)38-24(20(33)19(22)32)35-10-11-4-2-1-3-5-11/h1-5,12-34H,6-10H2/t12-,13?,14?,15?,16-,17-,18+,19-,20?,21?,22-,23?,24-,25+/m1/s1
InChIKeyNOSQKYNTGASNHX-MCHYLQKCSA-N
XLogP-4.32
TPSA237.45 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 5-4.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Launch Full Analysis

Related Compounds

[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 4995340
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 46226516
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162899851
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 74378451

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 90941499) is (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol is OCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](OCc3ccccc3)C(O)[C@H]2O)C(O)C(O[C@@H]2C[C@@H](O)[C@@H](O)C(CO)O2)[C@H]1O.
What is the InChIKey of (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is NOSQKYNTGASNHX-MCHYLQKCSA-N. The full InChI is InChI=1S/C25H38O15/c26-7-13-17(30)12(29)6-16(36-13)39-23-18(31)14(8-27)37-25(21(23)34)40-22-15(9-28)38-24(20(33)19(22)32)35-10-11-4-2-1-3-5-11/h1-5,12-34H,6-10H2/t12-,13?,14?,15?,16-,17-,18+,19-,20?,21?,22-,23?,24-,25+/m1/s1.
What are the key properties of (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol?
(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 578.56 g/mol, XLogP of -4.32, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 90941499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).