(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C31H38O15 — CID 101010849

IUPAC(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCCOC[C@H]2O[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(43-29(16)20)15-4-5-17-19(9-15)42-13-41-17)3-2-6-40-12-22-24(34)26(36)28(38)31(45-22)46-30-27(37)25(35)23(33)21(11-32)44-30/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22-,23-,24-,25+,26+,27-,28-,30+,31+/m1/s1
InChIKeyNSPYCWZMTPIJRR-KVPACPMXSA-N
MW650.63 g/mol
LogP-0.59
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101010849) has the molecular formula C31H38O15 and a molecular weight of 650.63 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101010849
Molecular FormulaC31H38O15
Molecular Weight650.63 g/mol
Exact Mass650.22
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(CCCOC[C@H]2O[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(43-29(16)20)15-4-5-17-19(9-15)42-13-41-17)3-2-6-40-12-22-24(34)26(36)28(38)31(45-22)46-30-27(37)25(35)23(33)21(11-32)44-30/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22-,23-,24-,25+,26+,27-,28-,30+,31+/m1/s1
InChIKeyNSPYCWZMTPIJRR-KVPACPMXSA-N
XLogP-0.59
TPSA219.36 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylbutanoate
CID 14018768
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate
CID 44577177
(3S,6R)-2-[[(2R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]oxane-3,4,5-triol
CID 163627787
5-(7-methoxy-5-prop-2-enyl-1-benzofuran-2-yl)-1,3-benzodioxole
CID 11243755
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
CID 91429082
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 162959825
3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163018340
3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl hexadecanoate
CID 101423915

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101010849) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(CCCOC[C@H]2O[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NSPYCWZMTPIJRR-KVPACPMXSA-N. The full InChI is InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(43-29(16)20)15-4-5-17-19(9-15)42-13-41-17)3-2-6-40-12-22-24(34)26(36)28(38)31(45-22)46-30-27(37)25(35)23(33)21(11-32)44-30/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22-,23-,24-,25+,26+,27-,28-,30+,31+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 650.63 g/mol, XLogP of -0.59, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101010849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).