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

C27H36O5 — CID 135377158

IUPAC(2S,3R,4R,5S,6R)-2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C27H36O5/c1-3-4-6-21-20-8-5-7-19(20)18(13-17-11-9-16(2)10-12-17)14-22(21)27-26(31)25(30)24(29)23(15-28)32-27/h9-12,14,23-31H,3-8,13,15H2,1-2H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyYGHNAAYNBUHLML-SEFGFODJSA-N
MW440.58 g/mol
LogP2.93
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-butyl-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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 135377158) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-butyl-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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID135377158
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C27H36O5/c1-3-4-6-21-20-8-5-7-19(20)18(13-17-11-9-16(2)10-12-17)14-22(21)27-26(31)25(30)24(29)23(15-28)32-27/h9-12,14,23-31H,3-8,13,15H2,1-2H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyYGHNAAYNBUHLML-SEFGFODJSA-N
XLogP2.93
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[4-butyl-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-butyl-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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 135377158) is (2S,3R,4R,5S,6R)-2-[4-butyl-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-butyl-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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCc1c([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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YGHNAAYNBUHLML-SEFGFODJSA-N. The full InChI is InChI=1S/C27H36O5/c1-3-4-6-21-20-8-5-7-19(20)18(13-17-11-9-16(2)10-12-17)14-22(21)27-26(31)25(30)24(29)23(15-28)32-27/h9-12,14,23-31H,3-8,13,15H2,1-2H3/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-butyl-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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 440.58 g/mol, XLogP of 2.93, 7 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-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 135377158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).