(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C18H17ClO7 — CID 22819953

IUPAC(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C(Oc1c(Cl)cccc1-c1ccccc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H17ClO7/c19-11-8-4-7-10(9-5-2-1-3-6-9)15(11)25-18(24)16-13(21)12(20)14(22)17(23)26-16/h1-8,12-14,16-17,20-23H/t12-,13-,14+,16-,17+/m0/s1
InChIKeyGCBFXRGCNDDZEV-GFISCPRKSA-N
MW380.78 g/mol
LogP0.71
Rot. Bonds3

About (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 22819953) has the molecular formula C18H17ClO7 and a molecular weight of 380.78 g/mol. Its IUPAC name is (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID22819953
Molecular FormulaC18H17ClO7
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C(Oc1c(Cl)cccc1-c1ccccc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H17ClO7/c19-11-8-4-7-10(9-5-2-1-3-6-9)15(11)25-18(24)16-13(21)12(20)14(22)17(23)26-16/h1-8,12-14,16-17,20-23H/t12-,13-,14+,16-,17+/m0/s1
InChIKeyGCBFXRGCNDDZEV-GFISCPRKSA-N
XLogP0.71
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 22819953) is (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is O=C(Oc1c(Cl)cccc1-c1ccccc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is GCBFXRGCNDDZEV-GFISCPRKSA-N. The full InChI is InChI=1S/C18H17ClO7/c19-11-8-4-7-10(9-5-2-1-3-6-9)15(11)25-18(24)16-13(21)12(20)14(22)17(23)26-16/h1-8,12-14,16-17,20-23H/t12-,13-,14+,16-,17+/m0/s1.
What are the key properties of (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 380.78 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 22819953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).