(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

C26H34O5 — CID 135377313

IUPAC(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
SMILESCCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c3c2CCC3)cc1
InChIInChI=1S/C26H34O5/c1-3-5-16-8-10-17(11-9-16)12-18-13-21(15(2)19-6-4-7-20(18)19)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyTXNAEBAXAGWGNL-RTJMFUJLSA-N
MW426.55 g/mol
LogP2.54
Rot. Bonds6

About (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

(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 (PubChem CID 135377313) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135377313
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(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
SMILESCCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c3c2CCC3)cc1
InChIInChI=1S/C26H34O5/c1-3-5-16-8-10-17(11-9-16)12-18-13-21(15(2)19-6-4-7-20(18)19)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyTXNAEBAXAGWGNL-RTJMFUJLSA-N
XLogP2.54
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
2-[4-butyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130225974
(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
(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
(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-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078373
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c3c2CCC3)cc1.
What is the InChIKey of (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?
The InChIKey is TXNAEBAXAGWGNL-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H34O5/c1-3-5-16-8-10-17(11-9-16)12-18-13-21(15(2)19-6-4-7-20(18)19)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.55 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135377313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).