2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol

C16H15ClO3 — CID 175738838

IUPAC2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol
SMILESOc1ccccc1[C@@H]1CCO[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C16H15ClO3/c17-13-7-3-1-5-11(13)16-19-10-9-15(20-16)12-6-2-4-8-14(12)18/h1-8,15-16,18H,9-10H2/t15-,16-/m0/s1
InChIKeyDOMHRCULNHPDMS-HOTGVXAUSA-N
MW290.75 g/mol
LogP4.22
Rot. Bonds2

About 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol

2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol (PubChem CID 175738838) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol.

Molecular Properties

Compound Name2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol
PubChem CID175738838
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol
SMILESOc1ccccc1[C@@H]1CCO[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C16H15ClO3/c17-13-7-3-1-5-11(13)16-19-10-9-15(20-16)12-6-2-4-8-14(12)18/h1-8,15-16,18H,9-10H2/t15-,16-/m0/s1
InChIKeyDOMHRCULNHPDMS-HOTGVXAUSA-N
XLogP4.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol?
The IUPAC name of 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol (CID 175738838) is 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol.
What is the SMILES notation for 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol?
The canonical SMILES for 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol is Oc1ccccc1[C@@H]1CCO[C@H](c2ccccc2Cl)O1.
What is the InChIKey of 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol?
The InChIKey is DOMHRCULNHPDMS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H15ClO3/c17-13-7-3-1-5-11(13)16-19-10-9-15(20-16)12-6-2-4-8-14(12)18/h1-8,15-16,18H,9-10H2/t15-,16-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol?
2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol has a molecular weight of 290.75 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(2-chlorophenyl)-1,3-dioxan-4-yl]phenol is sourced from PubChem (CID 175738838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).