(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C23H27ClO7 — CID 177079406

IUPAC(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESC=CCOc1cc([C@@]2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccccc2)c1Cl
InChIInChI=1S/C23H27ClO7/c1-3-9-30-17-12-16(11-15(19(17)24)10-14-7-5-4-6-8-14)23(29-2)22(28)21(27)20(26)18(13-25)31-23/h3-8,11-12,18,20-22,25-28H,1,9-10,13H2,2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyVQTWSYSPTGRLNZ-DODNOZFWSA-N
MW450.92 g/mol
LogP1.77
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 177079406) has the molecular formula C23H27ClO7 and a molecular weight of 450.92 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID177079406
Molecular FormulaC23H27ClO7
Molecular Weight450.92 g/mol
Exact Mass450.14
IUPAC Name(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESC=CCOc1cc([C@@]2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccccc2)c1Cl
InChIInChI=1S/C23H27ClO7/c1-3-9-30-17-12-16(11-15(19(17)24)10-14-7-5-4-6-8-14)23(29-2)22(28)21(27)20(26)18(13-25)31-23/h3-8,11-12,18,20-22,25-28H,1,9-10,13H2,2H3/t18-,20-,21+,22-,23-/m1/s1
InChIKeyVQTWSYSPTGRLNZ-DODNOZFWSA-N
XLogP1.77
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 163534176
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754
2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 77178969
(4S,5R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 58446364
(3R,4S,5S,6R)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90291666
6-(hydroxymethyl)-2-methoxy-2-(4-methylphenyl)oxane-3,4,5-triol
CID 59847082
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
(2S,3R,5S)-2-[4-chloro-3-[(5-methyl-1-benzofuran-2-yl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 144987568
(2S,3R,4S,5S)-2-[2-bromo-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 163770687

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 177079406) is (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is C=CCOc1cc([C@@]2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccccc2)c1Cl.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is VQTWSYSPTGRLNZ-DODNOZFWSA-N. The full InChI is InChI=1S/C23H27ClO7/c1-3-9-30-17-12-16(11-15(19(17)24)10-14-7-5-4-6-8-14)23(29-2)22(28)21(27)20(26)18(13-25)31-23/h3-8,11-12,18,20-22,25-28H,1,9-10,13H2,2H3/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(3-benzyl-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 450.92 g/mol, XLogP of 1.77, 8 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-4-chloro-5-prop-2-enoxyphenyl)-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 177079406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).