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

C25H32O5 — CID 135377149

IUPAC(2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C25H32O5/c1-3-17-19-6-4-5-18(19)16(11-15-9-7-14(2)8-10-15)12-20(17)25-24(29)23(28)22(27)21(13-26)30-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyPZDSDPHJAPUAIJ-RXFVIIJJSA-N
MW412.53 g/mol
LogP2.15
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 135377149) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)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-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID135377149
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C25H32O5/c1-3-17-19-6-4-5-18(19)16(11-15-9-7-14(2)8-10-15)12-20(17)25-24(29)23(28)22(27)21(13-26)30-25/h7-10,12,21-29H,3-6,11,13H2,1-2H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyPZDSDPHJAPUAIJ-RXFVIIJJSA-N
XLogP2.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)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-[4-ethyl-7-[(4-methylphenyl)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-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 135377149) is (2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)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-[4-ethyl-7-[(4-methylphenyl)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-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PZDSDPHJAPUAIJ-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H32O5/c1-3-17-19-6-4-5-18(19)16(11-15-9-7-14(2)8-10-15)12-20(17)25-24(29)23(28)22(27)21(13-26)30-25/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-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 412.53 g/mol, XLogP of 2.15, 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-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 135377149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).