(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H38O15 — CID 15689653

IUPAC(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC
InChIInChI=1S/C29H38O15/c1-38-16-6-5-15(26(27(16)39-2)44-29-25(37)23(35)21(33)19(10-31)43-29)13-7-12-3-4-14(8-17(12)40-11-13)41-28-24(36)22(34)20(32)18(9-30)42-28/h3-6,8,13,18-25,28-37H,7,9-11H2,1-2H3/t13-,18+,19+,20+,21+,22-,23-,24+,25+,28+,29-/m0/s1
InChIKeyNHOPAJCVMDIGBN-MEPKZADGSA-N
MW626.61 g/mol
LogP-2.22
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 15689653) has the molecular formula C29H38O15 and a molecular weight of 626.61 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID15689653
Molecular FormulaC29H38O15
Molecular Weight626.61 g/mol
Exact Mass626.22
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC
InChIInChI=1S/C29H38O15/c1-38-16-6-5-15(26(27(16)39-2)44-29-25(37)23(35)21(33)19(10-31)43-29)13-7-12-3-4-14(8-17(12)40-11-13)41-28-24(36)22(34)20(32)18(9-30)42-28/h3-6,8,13,18-25,28-37H,7,9-11H2,1-2H3/t13-,18+,19+,20+,21+,22-,23-,24+,25+,28+,29-/m0/s1
InChIKeyNHOPAJCVMDIGBN-MEPKZADGSA-N
XLogP-2.22
TPSA226.45 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 5-2.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2,6-dimethoxy-3-[(3S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163023777
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124915475
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2,3-dimethoxy-6-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol
CID 5319689
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162930691
N-[2-[4-[7-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 4837906
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11542390
N-[(8S)-13,14,15-trimethoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
CID 58658590
(3S,4R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 156620270
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 162993591
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 15689653) is (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NHOPAJCVMDIGBN-MEPKZADGSA-N. The full InChI is InChI=1S/C29H38O15/c1-38-16-6-5-15(26(27(16)39-2)44-29-25(37)23(35)21(33)19(10-31)43-29)13-7-12-3-4-14(8-17(12)40-11-13)41-28-24(36)22(34)20(32)18(9-30)42-28/h3-6,8,13,18-25,28-37H,7,9-11H2,1-2H3/t13-,18+,19+,20+,21+,22-,23-,24+,25+,28+,29-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 626.61 g/mol, XLogP of -2.22, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 15689653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).