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

C27H36O5 — CID 130225974

IUPAC2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1c(C2OC(CO)C(O)C(O)C2O)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
InChIKeyYGHNAAYNBUHLML-UHFFFAOYSA-N
MW440.58 g/mol
LogP2.93
Rot. Bonds7

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

2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 130225974) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID130225974
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1c(C2OC(CO)C(O)C(O)C2O)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
InChIKeyYGHNAAYNBUHLML-UHFFFAOYSA-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

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Related Compounds

(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-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473139
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
(2R,3S,4S,5R,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134137643
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078292
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-8-methyl-3,4-dihydro-2H-chromen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135377175
2-[5-chloro-6-[(4-ethylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011519
(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

Frequently Asked Questions

What is the IUPAC name of 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 2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 130225974) is 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 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 2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCc1c(C2OC(CO)C(O)C(O)C2O)cc(Cc2ccc(C)cc2)c2c1CCC2.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
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 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 130225974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).