(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H32O6 — CID 71078324

IUPAC(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCC3)cc1
InChIInChI=1S/C25H32O6/c1-3-30-17-9-7-15(8-10-17)11-16-12-20(19-6-4-5-18(19)14(16)2)25-24(29)23(28)22(27)21(13-26)31-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKAXJFILXWSOBQK-RXFVIIJJSA-N
MW428.53 g/mol
LogP1.99
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078324) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078324
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCC3)cc1
InChIInChI=1S/C25H32O6/c1-3-30-17-9-7-15(8-10-17)11-16-12-20(19-6-4-5-18(19)14(16)2)25-24(29)23(28)22(27)21(13-26)31-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKAXJFILXWSOBQK-RXFVIIJJSA-N
XLogP1.99
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Luseogliflozin
CID 11988953
Licogliflozin
CID 52913524
2,2-Bis(4-(2,3-dihydroxypropoxy)phenyl)propane
CID 110678
LG190178
CID 15521397
(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
CID 24936209
(2r)-2-{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}butane-1,4-Diol
CID 56603803
3-(5'-{[3,4-Bis(Hydroxymethyl)benzyl]oxy}-2'-Ethyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 10174128
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol
CID 71076842
(2S,3R,4R,5S,6R)-2-(7-Chloro-6-(4-methoxybenzyl)-2,3-dihydro-1H-inden-4-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 71078265
(2S,3R,4R,5S,6R)-2-(7-Bromo-6-(4-methoxybenzyl)-2,3-dihydro-1H-inden-4-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 71078475
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2,4-dimethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498382

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078324) is (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KAXJFILXWSOBQK-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H32O6/c1-3-30-17-9-7-15(8-10-17)11-16-12-20(19-6-4-5-18(19)14(16)2)25-24(29)23(28)22(27)21(13-26)31-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 428.53 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).