(2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H31NO7 — CID 132538314

IUPAC(2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)c2ccccc2N2CCOC21/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H31NO7/c1-25(2)18-5-3-4-6-19(18)27-13-14-32-26(25,27)12-11-16-7-9-17(10-8-16)33-24-23(31)22(30)21(29)20(15-28)34-24/h3-12,20-24,28-31H,13-15H2,1-2H3/b12-11+/t20-,21+,22+,23-,24-,26?/m1/s1
InChIKeyBRYUYQSLJMMDFB-QVCVAXAZSA-N
MW469.53 g/mol
LogP1.40
Rot. Bonds5

About (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 132538314) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID132538314
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)c2ccccc2N2CCOC21/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H31NO7/c1-25(2)18-5-3-4-6-19(18)27-13-14-32-26(25,27)12-11-16-7-9-17(10-8-16)33-24-23(31)22(30)21(29)20(15-28)34-24/h3-12,20-24,28-31H,13-15H2,1-2H3/b12-11+/t20-,21+,22+,23-,24-,26?/m1/s1
InChIKeyBRYUYQSLJMMDFB-QVCVAXAZSA-N
XLogP1.40
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

10a-[(E)-2-(4-chlorophenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole
CID 89210792
4-[(E)-2-(10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline
CID 14245910
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
2-(hydroxymethyl)-6-(4-methanimidoylphenoxy)oxane-3,4,5-triol
CID 88964794
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 132538314) is (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)c2ccccc2N2CCOC21/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BRYUYQSLJMMDFB-QVCVAXAZSA-N. The full InChI is InChI=1S/C26H31NO7/c1-25(2)18-5-3-4-6-19(18)27-13-14-32-26(25,27)12-11-16-7-9-17(10-8-16)33-24-23(31)22(30)21(29)20(15-28)34-24/h3-12,20-24,28-31H,13-15H2,1-2H3/b12-11+/t20-,21+,22+,23-,24-,26?/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 469.53 g/mol, XLogP of 1.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[4-[(E)-2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 132538314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).