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

C23H28O5 — CID 90411768

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1
InChIInChI=1S/C23H28O5/c1-13-5-7-14(8-6-13)9-15-10-16-3-2-4-17(16)18(11-15)23-22(27)21(26)20(25)19(12-24)28-23/h5-8,10-11,19-27H,2-4,9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyUZPAOEYERYVKTN-ZQGJOIPISA-N
MW384.47 g/mol
LogP1.59
Rot. Bonds4

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol (PubChem CID 90411768) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol
PubChem CID90411768
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1
InChIInChI=1S/C23H28O5/c1-13-5-7-14(8-6-13)9-15-10-16-3-2-4-17(16)18(11-15)23-22(27)21(26)20(25)19(12-24)28-23/h5-8,10-11,19-27H,2-4,9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyUZPAOEYERYVKTN-ZQGJOIPISA-N
XLogP1.59
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol is Cc1ccc(Cc2cc3c(c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c2)CCC3)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol?
The InChIKey is UZPAOEYERYVKTN-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28O5/c1-13-5-7-14(8-6-13)9-15-10-16-3-2-4-17(16)18(11-15)23-22(27)21(26)20(25)19(12-24)28-23/h5-8,10-11,19-27H,2-4,9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol has a molecular weight of 384.47 g/mol, XLogP of 1.59, 4 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-[6-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]oxane-3,4,5-triol is sourced from PubChem (CID 90411768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).