(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol

C27H38O12 — CID 14521029

IUPAC(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
SMILESCOc1cc(C[C@H](CO)[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18-,23+,26-,27-/m1/s1
InChIKeyUTPBCUCEDIRSFI-KHLXKNNCSA-N
MW554.59 g/mol
LogP0.60
Rot. Bonds13

About (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol (PubChem CID 14521029) has the molecular formula C27H38O12 and a molecular weight of 554.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
PubChem CID14521029
Molecular FormulaC27H38O12
Molecular Weight554.59 g/mol
Exact Mass554.24
IUPAC Name(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
SMILESCOc1cc(C[C@H](CO)[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIInChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18-,23+,26-,27-/m1/s1
InChIKeyUTPBCUCEDIRSFI-KHLXKNNCSA-N
XLogP0.60
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135686664
(2R,3S,4S,5R,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124934378
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91302035
(2R,3R,4S,5S,6R)-2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24835892
2-(2,3-dihydroxypropoxy)oxane-3,4,5-triol
CID 20512830
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
(2R,3S,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 162896954
(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[[4-hydroxy-3-(trideuteriomethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171391578
3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal
CID 171390673
2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
CID 162885109
2,6-dimethoxy-4-[(2R,3R)-4-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(methoxymethyl)butyl]phenol
CID 5491556
2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521038

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol (CID 14521029) is (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol is COc1cc(C[C@H](CO)[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol?
The InChIKey is UTPBCUCEDIRSFI-KHLXKNNCSA-N. The full InChI is InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3/t16-,17-,18-,23+,26-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol has a molecular weight of 554.59 g/mol, XLogP of 0.60, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol is sourced from PubChem (CID 14521029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).