(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol

C25H32O10 — CID 162904962

IUPAC(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16+,20-,21+,22+,23-,25+/m1/s1
InChIKeyPHHIEOZUONPPQY-IXPWGTMASA-N
MW492.52 g/mol
LogP0.74
Rot. Bonds8

About (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol (PubChem CID 162904962) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
PubChem CID162904962
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16+,20-,21+,22+,23-,25+/m1/s1
InChIKeyPHHIEOZUONPPQY-IXPWGTMASA-N
XLogP0.74
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 73157194
(2R,3S,4S,5S,6R)-2-[4-[(2R,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 38346928
(2R,3S,4S,5S,6S)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 162904959
(2R,3S,4S,5S,6S)-2-[4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 162904963
(2S,3R,4R,5R,6S)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 5319297
2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 78088390
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[5-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 162865328
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 162906337
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 101236906
4-[(3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 46898348
(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162961461
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098244

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol (CID 162904962) is (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol is COc1cc([C@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is PHHIEOZUONPPQY-IXPWGTMASA-N. The full InChI is InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16+,20-,21+,22+,23-,25+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 492.52 g/mol, XLogP of 0.74, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162904962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).