(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol

C23H27NO6 — CID 59739796

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
SMILESCc1ccc2c(Cc3ccc(CO)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C23H27NO6/c1-13-2-7-17-16(9-14-3-5-15(11-25)6-4-14)10-24(18(17)8-13)23-22(29)21(28)20(27)19(12-26)30-23/h2-8,10,19-23,25-29H,9,11-12H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyQXAXYKLDBDRIHM-XNBWIAOKSA-N
MW413.47 g/mol
LogP1.01
Rot. Bonds5

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol (PubChem CID 59739796) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
PubChem CID59739796
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
SMILESCc1ccc2c(Cc3ccc(CO)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1
InChIInChI=1S/C23H27NO6/c1-13-2-7-17-16(9-14-3-5-15(11-25)6-4-14)10-24(18(17)8-13)23-22(29)21(28)20(27)19(12-26)30-23/h2-8,10,19-23,25-29H,9,11-12H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyQXAXYKLDBDRIHM-XNBWIAOKSA-N
XLogP1.01
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol (CID 59739796) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol is Cc1ccc2c(Cc3ccc(CO)cc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol?
The InChIKey is QXAXYKLDBDRIHM-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H27NO6/c1-13-2-7-17-16(9-14-3-5-15(11-25)6-4-14)10-24(18(17)8-13)23-22(29)21(28)20(27)19(12-26)30-23/h2-8,10,19-23,25-29H,9,11-12H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol has a molecular weight of 413.47 g/mol, XLogP of 1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59739796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).