(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C18H23ClO7 — CID 69197918

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2ccc(Cl)c(C=C3CCOCC3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H23ClO7/c19-13-2-1-12(8-11(13)7-10-3-5-25-6-4-10)18(24)17(23)16(22)15(21)14(9-20)26-18/h1-2,7-8,14-17,20-24H,3-6,9H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyFCSDOWFACCUCTE-SFFUCWETSA-N
MW386.83 g/mol
LogP0.15
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 69197918) has the molecular formula C18H23ClO7 and a molecular weight of 386.83 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID69197918
Molecular FormulaC18H23ClO7
Molecular Weight386.83 g/mol
Exact Mass386.11
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2ccc(Cl)c(C=C3CCOCC3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H23ClO7/c19-13-2-1-12(8-11(13)7-10-3-5-25-6-4-10)18(24)17(23)16(22)15(21)14(9-20)26-18/h1-2,7-8,14-17,20-24H,3-6,9H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyFCSDOWFACCUCTE-SFFUCWETSA-N
XLogP0.15
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 69197918) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@@](O)(c2ccc(Cl)c(C=C3CCOCC3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is FCSDOWFACCUCTE-SFFUCWETSA-N. The full InChI is InChI=1S/C18H23ClO7/c19-13-2-1-12(8-11(13)7-10-3-5-25-6-4-10)18(24)17(23)16(22)15(21)14(9-20)26-18/h1-2,7-8,14-17,20-24H,3-6,9H2/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 386.83 g/mol, XLogP of 0.15, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-(oxan-4-ylidenemethyl)phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69197918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).