(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol

C7H15ClO3 — CID 57332573

IUPAC(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol
SMILESCOC(OC)[C@@H](C)[C@@H](O)CCl
InChIInChI=1S/C7H15ClO3/c1-5(6(9)4-8)7(10-2)11-3/h5-7,9H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyPNORVZNPLKXPNL-WDSKDSINSA-N
MW182.65 g/mol
LogP0.84
Rot. Bonds5

About (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol

(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol (PubChem CID 57332573) has the molecular formula C7H15ClO3 and a molecular weight of 182.65 g/mol. Its IUPAC name is (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol
PubChem CID57332573
Molecular FormulaC7H15ClO3
Molecular Weight182.65 g/mol
Exact Mass182.07
IUPAC Name(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol
SMILESCOC(OC)[C@@H](C)[C@@H](O)CCl
InChIInChI=1S/C7H15ClO3/c1-5(6(9)4-8)7(10-2)11-3/h5-7,9H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyPNORVZNPLKXPNL-WDSKDSINSA-N
XLogP0.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol?
The IUPAC name of (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol (CID 57332573) is (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol.
What is the SMILES notation for (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol?
The canonical SMILES for (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol is COC(OC)[C@@H](C)[C@@H](O)CCl.
What is the InChIKey of (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol?
The InChIKey is PNORVZNPLKXPNL-WDSKDSINSA-N. The full InChI is InChI=1S/C7H15ClO3/c1-5(6(9)4-8)7(10-2)11-3/h5-7,9H,4H2,1-3H3/t5-,6-/m0/s1.
What are the key properties of (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol?
(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol has a molecular weight of 182.65 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol is sourced from PubChem (CID 57332573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).