(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one

C26H32O9 — CID 144652822

IUPAC(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one
SMILESCc1cc([C@H]2O[C@H](CO)CC(O)C2=O)ccc1-c1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(C)c1
InChIInChI=1S/C26H32O9/c1-12-8-15(25-21(30)19(29)9-16(10-27)34-25)4-5-17(12)14-3-6-18(13(2)7-14)26-24(33)23(32)22(31)20(11-28)35-26/h3-8,16,19-20,22-29,31-33H,9-11H2,1-2H3/t16-,19?,20+,22+,23-,24-,25+,26+/m0/s1
InChIKeyQODGFXYGDCHQOO-VVNOPEFFSA-N
MW488.53 g/mol
LogP0.24
Rot. Bonds5

About (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one

(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one (PubChem CID 144652822) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one.

Molecular Properties

Compound Name(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one
PubChem CID144652822
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one
SMILESCc1cc([C@H]2O[C@H](CO)CC(O)C2=O)ccc1-c1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(C)c1
InChIInChI=1S/C26H32O9/c1-12-8-15(25-21(30)19(29)9-16(10-27)34-25)4-5-17(12)14-3-6-18(13(2)7-14)26-24(33)23(32)22(31)20(11-28)35-26/h3-8,16,19-20,22-29,31-33H,9-11H2,1-2H3/t16-,19?,20+,22+,23-,24-,25+,26+/m0/s1
InChIKeyQODGFXYGDCHQOO-VVNOPEFFSA-N
XLogP0.24
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one with MolForge

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Related Compounds

(3S,6R)-2-(hydroxymethyl)-6-[4-[2-[3-methyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]cyclopropyl]phenyl]oxane-3,4,5-triol
CID 144652836
(2R,5S)-2-[4-[5-[4-[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-methylphenyl]pyrazin-2-yl]-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652880
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123511066
(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238431
(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
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004768
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-methyl-1H-pyridin-2-one
CID 118004766
(3R,4R)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfinyl-4-[2-methyl-4-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
CID 143328290

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one?
The IUPAC name of (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one (CID 144652822) is (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one.
What is the SMILES notation for (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one?
The canonical SMILES for (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one is Cc1cc([C@H]2O[C@H](CO)CC(O)C2=O)ccc1-c1ccc([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(C)c1.
What is the InChIKey of (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one?
The InChIKey is QODGFXYGDCHQOO-VVNOPEFFSA-N. The full InChI is InChI=1S/C26H32O9/c1-12-8-15(25-21(30)19(29)9-16(10-27)34-25)4-5-17(12)14-3-6-18(13(2)7-14)26-24(33)23(32)22(31)20(11-28)35-26/h3-8,16,19-20,22-29,31-33H,9-11H2,1-2H3/t16-,19?,20+,22+,23-,24-,25+,26+/m0/s1.
What are the key properties of (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one?
(2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one has a molecular weight of 488.53 g/mol, XLogP of 0.24, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-hydroxy-6-(hydroxymethyl)-2-[3-methyl-4-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxan-3-one is sourced from PubChem (CID 144652822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).