(2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane

C15H25ClO2 — CID 176612906

IUPAC(2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane
SMILESC=C=C[C@@]1(Cl)[C@H](OC)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C15H25ClO2/c1-7-8-15(16)13(11(4)5)18-12(9-10(2)3)14(15)17-6/h8,10-14H,1,9H2,2-6H3/t12-,13+,14-,15+/m1/s1
InChIKeyYTEFOLSEJJCANR-BARDWOONSA-N
MW272.82 g/mol
LogP3.79
Rot. Bonds5

About (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane

(2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane (PubChem CID 176612906) has the molecular formula C15H25ClO2 and a molecular weight of 272.82 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane
PubChem CID176612906
Molecular FormulaC15H25ClO2
Molecular Weight272.82 g/mol
Exact Mass272.15
IUPAC Name(2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane
SMILESC=C=C[C@@]1(Cl)[C@H](OC)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C15H25ClO2/c1-7-8-15(16)13(11(4)5)18-12(9-10(2)3)14(15)17-6/h8,10-14H,1,9H2,2-6H3/t12-,13+,14-,15+/m1/s1
InChIKeyYTEFOLSEJJCANR-BARDWOONSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
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 (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
The IUPAC name of (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane (CID 176612906) is (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane.
What is the SMILES notation for (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
The canonical SMILES for (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane is C=C=C[C@@]1(Cl)[C@H](OC)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
The InChIKey is YTEFOLSEJJCANR-BARDWOONSA-N. The full InChI is InChI=1S/C15H25ClO2/c1-7-8-15(16)13(11(4)5)18-12(9-10(2)3)14(15)17-6/h8,10-14H,1,9H2,2-6H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane?
(2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane has a molecular weight of 272.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3-chloro-4-methoxy-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane is sourced from PubChem (CID 176612906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).