(2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane

C9H17ClO2 — CID 71399470

IUPAC(2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane
SMILESCC(C)(C)O[C@@H]1OCCC[C@H]1Cl
InChIInChI=1S/C9H17ClO2/c1-9(2,3)12-8-7(10)5-4-6-11-8/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyOMZFZAGXMRXVDD-SFYZADRCSA-N
MW192.69 g/mol
LogP2.55
Rot. Bonds1

About (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane

(2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane (PubChem CID 71399470) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane.

Molecular Properties

Compound Name(2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane
PubChem CID71399470
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name(2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane
SMILESCC(C)(C)O[C@@H]1OCCC[C@H]1Cl
InChIInChI=1S/C9H17ClO2/c1-9(2,3)12-8-7(10)5-4-6-11-8/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyOMZFZAGXMRXVDD-SFYZADRCSA-N
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-ethoxyoxane
CID 524402
2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
2-methoxy-2-methylpropane;2-methyloxolane
CID 67153137
2-methoxy-3-(2-methoxyoxan-3-yl)oxane
CID 575050
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]oxane
CID 170102403
2-[(2-methylpropan-2-yl)oxy]-1,3-dioxolane
CID 23262085
2-(4-cyclopropyl-2-methylbut-3-yn-2-yl)oxyoxolane
CID 10313514
2-chlorooxolane;hydrochloride
CID 146484835
3-chloro-2-prop-2-ynoxyoxolane
CID 4110216
4-[(2S,3R)-2-methoxyoxan-3-yl]-2-methylbutan-2-ol
CID 10420393
O-[2-(oxolan-2-yl)propan-2-yl]hydroxylamine
CID 117104720
3-methyl-2-sulfanyloxyoxepane
CID 146614559

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane?
The IUPAC name of (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane (CID 71399470) is (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane.
What is the SMILES notation for (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane?
The canonical SMILES for (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane is CC(C)(C)O[C@@H]1OCCC[C@H]1Cl.
What is the InChIKey of (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane?
The InChIKey is OMZFZAGXMRXVDD-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-9(2,3)12-8-7(10)5-4-6-11-8/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane?
(2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane has a molecular weight of 192.69 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-chloro-2-[(2-methylpropan-2-yl)oxy]oxane is sourced from PubChem (CID 71399470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).