(2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol

C12H15ClO3 — CID 100945534

IUPAC(2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](Cl)CO2)cc1
InChIInChI=1S/C12H15ClO3/c1-15-9-4-2-8(3-5-9)12-6-11(14)10(13)7-16-12/h2-5,10-12,14H,6-7H2,1H3/t10-,11-,12+/m0/s1
InChIKeyGSIHQEQURZHZDW-SDDRHHMPSA-N
MW242.70 g/mol
LogP2.12
Rot. Bonds2

About (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol

(2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol (PubChem CID 100945534) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol
PubChem CID100945534
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name(2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](Cl)CO2)cc1
InChIInChI=1S/C12H15ClO3/c1-15-9-4-2-8(3-5-9)12-6-11(14)10(13)7-16-12/h2-5,10-12,14H,6-7H2,1H3/t10-,11-,12+/m0/s1
InChIKeyGSIHQEQURZHZDW-SDDRHHMPSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol?
The IUPAC name of (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol (CID 100945534) is (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol.
What is the SMILES notation for (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol?
The canonical SMILES for (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol is COc1ccc([C@H]2C[C@H](O)[C@@H](Cl)CO2)cc1.
What is the InChIKey of (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol?
The InChIKey is GSIHQEQURZHZDW-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-15-9-4-2-8(3-5-9)12-6-11(14)10(13)7-16-12/h2-5,10-12,14H,6-7H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol?
(2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol has a molecular weight of 242.70 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-chloro-2-(4-methoxyphenyl)oxan-4-ol is sourced from PubChem (CID 100945534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).