2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol

C25H32O3 — CID 155031705

IUPAC2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCc1c(C2CC(O)CC(CO)O2)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C25H32O3/c1-3-21-23-6-4-5-22(23)18(11-17-9-7-16(2)8-10-17)12-24(21)25-14-19(27)13-20(15-26)28-25/h7-10,12,19-20,25-27H,3-6,11,13-15H2,1-2H3
InChIKeyKBGIHNDKXOBNIQ-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol

2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 155031705) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID155031705
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCc1c(C2CC(O)CC(CO)O2)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C25H32O3/c1-3-21-23-6-4-5-22(23)18(11-17-9-7-16(2)8-10-17)12-24(21)25-14-19(27)13-20(15-26)28-25/h7-10,12,19-20,25-27H,3-6,11,13-15H2,1-2H3
InChIKeyKBGIHNDKXOBNIQ-UHFFFAOYSA-N
XLogP4.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 46908929
(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
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498385
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9797582
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9798876
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9862956
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(2S,3R,4R,5S,6R)-2-(3-benzylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 10125816
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488087
(5S,6R,7R,8S)-5-(3-(4-ethylbenzyl)-4-methylphenyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 46865788
(3S,3'R,4'S,5'S,6'R)-5-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556380
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556391

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol (CID 155031705) is 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol is CCc1c(C2CC(O)CC(CO)O2)cc(Cc2ccc(C)cc2)c2c1CCC2.
What is the InChIKey of 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is KBGIHNDKXOBNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-3-21-23-6-4-5-22(23)18(11-17-9-7-16(2)8-10-17)12-24(21)25-14-19(27)13-20(15-26)28-25/h7-10,12,19-20,25-27H,3-6,11,13-15H2,1-2H3.
What are the key properties of 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 380.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 155031705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).