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

C27H36O5 — CID 135377205

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC(C)C)c3c2CCC3)cc1
InChIInChI=1S/C27H36O5/c1-15(2)11-21-20-6-4-5-19(20)18(12-17-9-7-16(3)8-10-17)13-22(21)27-26(31)25(30)24(29)23(14-28)32-27/h7-10,13,15,23-31H,4-6,11-12,14H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyXPTULWONZFXGRE-SEFGFODJSA-N
MW440.58 g/mol
LogP2.79
Rot. Bonds6

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (PubChem CID 135377205) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
PubChem CID135377205
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC(C)C)c3c2CCC3)cc1
InChIInChI=1S/C27H36O5/c1-15(2)11-21-20-6-4-5-19(20)18(12-17-9-7-16(3)8-10-17)13-22(21)27-26(31)25(30)24(29)23(14-28)32-27/h7-10,13,15,23-31H,4-6,11-12,14H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeyXPTULWONZFXGRE-SEFGFODJSA-N
XLogP2.79
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-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-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (CID 135377205) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-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-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC(C)C)c3c2CCC3)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The InChIKey is XPTULWONZFXGRE-SEFGFODJSA-N. The full InChI is InChI=1S/C27H36O5/c1-15(2)11-21-20-6-4-5-19(20)18(12-17-9-7-16(3)8-10-17)13-22(21)27-26(31)25(30)24(29)23(14-28)32-27/h7-10,13,15,23-31H,4-6,11-12,14H2,1-3H3/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol has a molecular weight of 440.58 g/mol, XLogP of 2.79, 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-[7-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 135377205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).