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

C22H26O5 — CID 126647134

IUPAC(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc3c(c(Cc4ccccc4)c2)CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H26O5/c23-12-18-19(24)20(25)21(26)22(27-18)16-10-14-7-4-8-17(14)15(11-16)9-13-5-2-1-3-6-13/h1-3,5-6,10-11,18-26H,4,7-9,12H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyMTOAIGYAHCVEMG-BDHVOXNPSA-N
MW370.45 g/mol
LogP1.28
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126647134) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID126647134
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc3c(c(Cc4ccccc4)c2)CCC3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H26O5/c23-12-18-19(24)20(25)21(26)22(27-18)16-10-14-7-4-8-17(14)15(11-16)9-13-5-2-1-3-6-13/h1-3,5-6,10-11,18-26H,4,7-9,12H2/t18-,19-,20+,21-,22+/m1/s1
InChIKeyMTOAIGYAHCVEMG-BDHVOXNPSA-N
XLogP1.28
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
6-(hydroxymethyl)-2-[7-[(3-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4-diol
CID 123789280
2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123988798
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[(4-phenylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86267855
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-7-[(4-propylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 135377313
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078373
2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130225974

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126647134) is (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc3c(c(Cc4ccccc4)c2)CCC3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MTOAIGYAHCVEMG-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H26O5/c23-12-18-19(24)20(25)21(26)22(27-18)16-10-14-7-4-8-17(14)15(11-16)9-13-5-2-1-3-6-13/h1-3,5-6,10-11,18-26H,4,7-9,12H2/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 370.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(7-benzyl-2,3-dihydro-1H-inden-5-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126647134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).