(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol

C24H29NO6 — CID 58948006

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
SMILESCC(C)Oc1ccc(Cn2ccc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C24H29NO6/c1-14(2)30-18-7-3-15(4-8-18)12-25-10-9-16-5-6-17(11-19(16)25)24-23(29)22(28)21(27)20(13-26)31-24/h3-11,14,20-24,26-29H,12-13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyNDXWNGMMSOJVNO-SJSRKZJXSA-N
MW427.50 g/mol
LogP1.99
Rot. Bonds6

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol (PubChem CID 58948006) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
PubChem CID58948006
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
SMILESCC(C)Oc1ccc(Cn2ccc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C24H29NO6/c1-14(2)30-18-7-3-15(4-8-18)12-25-10-9-16-5-6-17(11-19(16)25)24-23(29)22(28)21(27)20(13-26)31-24/h3-11,14,20-24,26-29H,12-13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyNDXWNGMMSOJVNO-SJSRKZJXSA-N
XLogP1.99
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
CID 58948010
(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58948007
2-[(4-propan-2-yloxyphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59346346
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 58587547
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927188
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
(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,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol
CID 143099696
2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089417
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol (CID 58948006) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol is CC(C)Oc1ccc(Cn2ccc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
The InChIKey is NDXWNGMMSOJVNO-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H29NO6/c1-14(2)30-18-7-3-15(4-8-18)12-25-10-9-16-5-6-17(11-19(16)25)24-23(29)22(28)21(27)20(13-26)31-24/h3-11,14,20-24,26-29H,12-13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol has a molecular weight of 427.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol is sourced from PubChem (CID 58948006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).