(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

C24H30O6 — CID 71076842

IUPAC(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
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCC3)cc1
InChIInChI=1S/C24H30O6/c1-13-15(10-14-6-8-16(29-2)9-7-14)11-19(18-5-3-4-17(13)18)24-23(28)22(27)21(26)20(12-25)30-24/h6-9,11,20-28H,3-5,10,12H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyGUKIVDOSBYFYLU-SJSRKZJXSA-N
MW414.50 g/mol
LogP1.60
Rot. Bonds5

About (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

(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 (PubChem CID 71076842) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71076842
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(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
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCC3)cc1
InChIInChI=1S/C24H30O6/c1-13-15(10-14-6-8-16(29-2)9-7-14)11-19(18-5-3-4-17(13)18)24-23(28)22(27)21(26)20(12-25)30-24/h6-9,11,20-28H,3-5,10,12H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyGUKIVDOSBYFYLU-SJSRKZJXSA-N
XLogP1.60
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(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 (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?
The InChIKey is GUKIVDOSBYFYLU-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-15(10-14-6-8-16(29-2)9-7-14)11-19(18-5-3-4-17(13)18)24-23(28)22(27)21(26)20(12-25)30-24/h6-9,11,20-28H,3-5,10,12H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.50 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71076842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).