(2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol

C9H15ClO2 — CID 58650784

IUPAC(2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
SMILESC=C1O[C@H](CCl)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C9H15ClO2/c1-5-7(3)12-8(4-10)6(2)9(5)11/h5-6,8-9,11H,3-4H2,1-2H3/t5-,6-,8+,9+/m0/s1
InChIKeyLNKLQXKJOLEQPY-HMJBSVBGSA-N
MW190.67 g/mol
LogP1.77
Rot. Bonds1

About (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol

(2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol (PubChem CID 58650784) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
PubChem CID58650784
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name(2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
SMILESC=C1O[C@H](CCl)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C9H15ClO2/c1-5-7(3)12-8(4-10)6(2)9(5)11/h5-6,8-9,11H,3-4H2,1-2H3/t5-,6-,8+,9+/m0/s1
InChIKeyLNKLQXKJOLEQPY-HMJBSVBGSA-N
XLogP1.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethyl-6-methylideneoxan-4-ol
CID 123203085
2-(Chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol
CID 21033067
3-(3-Chloro-2-methylprop-2-enyl)oxan-4-ol
CID 106439788
3-[(E)-3-chloroprop-2-enyl]oxan-4-ol
CID 107900956

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
The IUPAC name of (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol (CID 58650784) is (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
The canonical SMILES for (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol is C=C1O[C@H](CCl)[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
The InChIKey is LNKLQXKJOLEQPY-HMJBSVBGSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-5-7(3)12-8(4-10)6(2)9(5)11/h5-6,8-9,11H,3-4H2,1-2H3/t5-,6-,8+,9+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol?
(2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol has a molecular weight of 190.67 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(chloromethyl)-3,5-dimethyl-6-methylideneoxan-4-ol is sourced from PubChem (CID 58650784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).