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

C24H30O5 — CID 126646969

IUPAC(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2CCC3)cc1
InChIInChI=1S/C24H30O5/c1-2-14-6-8-15(9-7-14)10-17-12-18(11-16-4-3-5-19(16)17)24-23(28)22(27)21(26)20(13-25)29-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyOVFHLFVDLPPVNL-SJSRKZJXSA-N
MW398.50 g/mol
LogP1.84
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 126646969) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID126646969
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2CCC3)cc1
InChIInChI=1S/C24H30O5/c1-2-14-6-8-15(9-7-14)10-17-12-18(11-16-4-3-5-19(16)17)24-23(28)22(27)21(26)20(13-25)29-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyOVFHLFVDLPPVNL-SJSRKZJXSA-N
XLogP1.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 126646969) is (2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OVFHLFVDLPPVNL-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H30O5/c1-2-14-6-8-15(9-7-14)10-17-12-18(11-16-4-3-5-19(16)17)24-23(28)22(27)21(26)20(13-25)29-24/h6-9,11-12,20-28H,2-5,10,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.50 g/mol, XLogP of 1.84, 5 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-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126646969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).