(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

C22H25NO6 — CID 59740050

IUPAC(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H25NO6/c1-28-15-7-8-17-16(10-15)14(9-13-5-3-2-4-6-13)11-23(17)22-21(27)20(26)19(25)18(12-24)29-22/h2-8,10-11,18-22,24-27H,9,12H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeySKBMQNRJMGNTOG-QMCAAQAGSA-N
MW399.44 g/mol
LogP1.21
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740050) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740050
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H25NO6/c1-28-15-7-8-17-16(10-15)14(9-13-5-3-2-4-6-13)11-23(17)22-21(27)20(26)19(25)18(12-24)29-22/h2-8,10-11,18-22,24-27H,9,12H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeySKBMQNRJMGNTOG-QMCAAQAGSA-N
XLogP1.21
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739962
(2R,3R,4S,5S,6R)-2-[5-fluoro-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740252
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
(2R,3R,4S,5S,6R)-2-[7-chloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740076
[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
CID 59739887
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
CID 59739796
(2R,3R,4S,5S,6R)-2-[4,7-dichloro-3-[(4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740362
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739948
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739952
(2R,3R,4S,5S,6R)-2-[6-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740141
1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740050) is (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SKBMQNRJMGNTOG-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H25NO6/c1-28-15-7-8-17-16(10-15)14(9-13-5-3-2-4-6-13)11-23(17)22-21(27)20(26)19(25)18(12-24)29-22/h2-8,10-11,18-22,24-27H,9,12H2,1H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 399.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).