(2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol

C17H14Cl4O2 — CID 11303899

IUPAC(2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol
SMILESOC1C[C@@H](c2ccc(Cl)c(Cl)c2)O[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H14Cl4O2/c18-12-3-1-9(5-14(12)20)16-7-11(22)8-17(23-16)10-2-4-13(19)15(21)6-10/h1-6,11,16-17,22H,7-8H2/t11?,16-,17+
InChIKeyNHMBVENPAOPLLI-PPOQKSSISA-N
MW392.11 g/mol
LogP6.25
Rot. Bonds2

About (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol

(2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol (PubChem CID 11303899) has the molecular formula C17H14Cl4O2 and a molecular weight of 392.11 g/mol. Its IUPAC name is (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol
PubChem CID11303899
Molecular FormulaC17H14Cl4O2
Molecular Weight392.11 g/mol
Exact Mass389.97
IUPAC Name(2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol
SMILESOC1C[C@@H](c2ccc(Cl)c(Cl)c2)O[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H14Cl4O2/c18-12-3-1-9(5-14(12)20)16-7-11(22)8-17(23-16)10-2-4-13(19)15(21)6-10/h1-6,11,16-17,22H,7-8H2/t11?,16-,17+
InChIKeyNHMBVENPAOPLLI-PPOQKSSISA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.11
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol?
The IUPAC name of (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol (CID 11303899) is (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol.
What is the SMILES notation for (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol?
The canonical SMILES for (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol is OC1C[C@@H](c2ccc(Cl)c(Cl)c2)O[C@@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol?
The InChIKey is NHMBVENPAOPLLI-PPOQKSSISA-N. The full InChI is InChI=1S/C17H14Cl4O2/c18-12-3-1-9(5-14(12)20)16-7-11(22)8-17(23-16)10-2-4-13(19)15(21)6-10/h1-6,11,16-17,22H,7-8H2/t11?,16-,17+.
What are the key properties of (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol?
(2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol has a molecular weight of 392.11 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-bis(3,4-dichlorophenyl)oxan-4-ol is sourced from PubChem (CID 11303899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).