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

C25H25NO6S — CID 59739901

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol
SMILESCc1ccc2c(c1)c(Sc1ccc3cc(O)ccc3c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H25NO6S/c1-13-2-7-19-18(8-13)21(33-17-6-4-14-9-16(28)5-3-15(14)10-17)11-26(19)25-24(31)23(30)22(29)20(12-27)32-25/h2-11,20,22-25,27-31H,12H2,1H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyOCXMFRLISOJRNT-PRDVQWLOSA-N
MW467.54 g/mol
LogP2.93
Rot. Bonds4

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol (PubChem CID 59739901) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol
PubChem CID59739901
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol
SMILESCc1ccc2c(c1)c(Sc1ccc3cc(O)ccc3c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H25NO6S/c1-13-2-7-19-18(8-13)21(33-17-6-4-14-9-16(28)5-3-15(14)10-17)11-26(19)25-24(31)23(30)22(29)20(12-27)32-25/h2-11,20,22-25,27-31H,12H2,1H3/t20-,22-,23+,24-,25-/m1/s1
InChIKeyOCXMFRLISOJRNT-PRDVQWLOSA-N
XLogP2.93
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5S,6R)-2-[5-chloro-3-(6-hydroxynaphthalen-2-yl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740069
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)sulfanyl-4,6-dimethylindol-1-yl]oxane-3,4,5-triol
CID 59739989
2-[[2-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioic acid
CID 146449286
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-(2-fluoro-4-hydroxyphenyl)sulfanyl-6-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740271
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[7-methoxy-3-(4-methoxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740293
(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-[6-chloro-3-[4-(oxan-4-yloxy)phenyl]sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739873
(2R,3R,4S,5S,6R)-2-[4-chloro-3-(4-methoxyphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739811
(2R,3R,4S,5S,6R)-2-[6-chloro-3-(4-ethylphenyl)sulfanyl-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740161
(2R,3R,4S,5S,6R)-2-[5-fluoro-3-[4-(2-hydroxyethyl)phenyl]sulfanyl-7-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739995

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol (CID 59739901) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol is Cc1ccc2c(c1)c(Sc1ccc3cc(O)ccc3c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol?
The InChIKey is OCXMFRLISOJRNT-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-13-2-7-19-18(8-13)21(33-17-6-4-14-9-16(28)5-3-15(14)10-17)11-26(19)25-24(31)23(30)22(29)20(12-27)32-25/h2-11,20,22-25,27-31H,12H2,1H3/t20-,22-,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol has a molecular weight of 467.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(6-hydroxynaphthalen-2-yl)sulfanyl-5-methylindol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59739901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).