(4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol

C9H17ClO2 — CID 130765140

IUPAC(4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol
SMILESCCCC1C[C@@](C)(O)[C@@H](Cl)CO1
InChIInChI=1S/C9H17ClO2/c1-3-4-7-5-9(2,11)8(10)6-12-7/h7-8,11H,3-6H2,1-2H3/t7?,8-,9+/m0/s1
InChIKeyHJJZNXPEKCBFES-SXNZSPLWSA-N
MW192.69 g/mol
LogP1.93
Rot. Bonds2

About (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol

(4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol (PubChem CID 130765140) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol.

Molecular Properties

Compound Name(4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol
PubChem CID130765140
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name(4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol
SMILESCCCC1C[C@@](C)(O)[C@@H](Cl)CO1
InChIInChI=1S/C9H17ClO2/c1-3-4-7-5-9(2,11)8(10)6-12-7/h7-8,11H,3-6H2,1-2H3/t7?,8-,9+/m0/s1
InChIKeyHJJZNXPEKCBFES-SXNZSPLWSA-N
XLogP1.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol?
The IUPAC name of (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol (CID 130765140) is (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol.
What is the SMILES notation for (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol?
The canonical SMILES for (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol is CCCC1C[C@@](C)(O)[C@@H](Cl)CO1.
What is the InChIKey of (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol?
The InChIKey is HJJZNXPEKCBFES-SXNZSPLWSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-4-7-5-9(2,11)8(10)6-12-7/h7-8,11H,3-6H2,1-2H3/t7?,8-,9+/m0/s1.
What are the key properties of (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol?
(4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol has a molecular weight of 192.69 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-chloro-4-methyl-2-propyloxan-4-ol is sourced from PubChem (CID 130765140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).