(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C25H32O12 — CID 101497659

IUPAC(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO)ccc1O
InChIInChI=1S/C25H32O12/c1-33-16-7-11(3-5-14(16)28)22-13(9-26)24(23(36-22)12-4-6-15(29)17(8-12)34-2)37-25-21(32)20(31)19(30)18(10-27)35-25/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19+,20-,21+,22-,23-,24+,25-/m0/s1
InChIKeyDXOSXEVYVXNBCA-FVECNZTESA-N
MW524.52 g/mol
LogP-0.28
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101497659) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101497659
Molecular FormulaC25H32O12
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO)ccc1O
InChIInChI=1S/C25H32O12/c1-33-16-7-11(3-5-14(16)28)22-13(9-26)24(23(36-22)12-4-6-15(29)17(8-12)34-2)37-25-21(32)20(31)19(30)18(10-27)35-25/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19+,20-,21+,22-,23-,24+,25-/m0/s1
InChIKeyDXOSXEVYVXNBCA-FVECNZTESA-N
XLogP-0.28
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 5-0.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102420646
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154828001
(2R,3S,4R,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163029960
(2R,3S,4R,5R,6S)-2-[4-[(2R,3R,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905342
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102322385
(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 162884808
3-(4-hydroxy-3-methoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163080512
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45482330
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955391

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101497659) is (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO)ccc1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DXOSXEVYVXNBCA-FVECNZTESA-N. The full InChI is InChI=1S/C25H32O12/c1-33-16-7-11(3-5-14(16)28)22-13(9-26)24(23(36-22)12-4-6-15(29)17(8-12)34-2)37-25-21(32)20(31)19(30)18(10-27)35-25/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19+,20-,21+,22-,23-,24+,25-/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 524.52 g/mol, XLogP of -0.28, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101497659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).