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

C24H29BrO5 — CID 71078421

IUPAC(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C24H29BrO5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25)24-23(29)22(28)21(27)19(12-26)30-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyMBLHCQNMEPIISC-ZXGKGEBGSA-N
MW477.40 g/mol
LogP2.61
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078421) has the molecular formula C24H29BrO5 and a molecular weight of 477.40 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078421
Molecular FormulaC24H29BrO5
Molecular Weight477.40 g/mol
Exact Mass476.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
InChIInChI=1S/C24H29BrO5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25)24-23(29)22(28)21(27)19(12-26)30-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
InChIKeyMBLHCQNMEPIISC-ZXGKGEBGSA-N
XLogP2.61
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S,6R)-2-(7-Bromo-6-(4-methoxybenzyl)-2,3-dihydro-1H-inden-4-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 71078475
(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126646969
(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078177
(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078416
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(4-ethylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473268
(2S,3R,4R,5S,6S)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-methoxyoxane-3,4,5-triol
CID 71110713
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol
CID 90411768
(2R,3S,4S,5S,6R)-2-[(R)-[4-(4-bromo-3,5-difluorophenyl)-2-methylphenyl]-hydroxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146296585
US10752604, Example 41
CID 135377149
US10752604, Example 58
CID 135377158
US10752604, Example 64
CID 135377205
US10752604, Example 53
CID 135377208

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078421) is (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MBLHCQNMEPIISC-ZXGKGEBGSA-N. The full InChI is InChI=1S/C24H29BrO5/c1-2-13-6-8-14(9-7-13)10-15-11-18(16-4-3-5-17(16)20(15)25)24-23(29)22(28)21(27)19(12-26)30-24/h6-9,11,19,21-24,26-29H,2-5,10,12H2,1H3/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 477.40 g/mol, XLogP of 2.61, 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-[7-bromo-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).