(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide

C10H19ClO5P2 — CID 102217026

IUPAC(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide
SMILESCCOP1(=O)CC(C)=C(Cl)[C@H](P(=O)(OC)OC)C1
InChIInChI=1S/C10H19ClO5P2/c1-5-16-17(12)6-8(2)10(11)9(7-17)18(13,14-3)15-4/h9H,5-7H2,1-4H3/t9-,17?/m1/s1
InChIKeyBMIREFYMEQSYFB-SUSUGVNDSA-N
MW316.66 g/mol
LogP3.68
Rot. Bonds5

About (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide

(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide (PubChem CID 102217026) has the molecular formula C10H19ClO5P2 and a molecular weight of 316.66 g/mol. Its IUPAC name is (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide.

Molecular Properties

Compound Name(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide
PubChem CID102217026
Molecular FormulaC10H19ClO5P2
Molecular Weight316.66 g/mol
Exact Mass316.04
IUPAC Name(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide
SMILESCCOP1(=O)CC(C)=C(Cl)[C@H](P(=O)(OC)OC)C1
InChIInChI=1S/C10H19ClO5P2/c1-5-16-17(12)6-8(2)10(11)9(7-17)18(13,14-3)15-4/h9H,5-7H2,1-4H3/t9-,17?/m1/s1
InChIKeyBMIREFYMEQSYFB-SUSUGVNDSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.66
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
The IUPAC name of (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide (CID 102217026) is (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide.
What is the SMILES notation for (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
The canonical SMILES for (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide is CCOP1(=O)CC(C)=C(Cl)[C@H](P(=O)(OC)OC)C1.
What is the InChIKey of (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
The InChIKey is BMIREFYMEQSYFB-SUSUGVNDSA-N. The full InChI is InChI=1S/C10H19ClO5P2/c1-5-16-17(12)6-8(2)10(11)9(7-17)18(13,14-3)15-4/h9H,5-7H2,1-4H3/t9-,17?/m1/s1.
What are the key properties of (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide?
(3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide has a molecular weight of 316.66 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-chloro-3-dimethoxyphosphoryl-1-ethoxy-5-methyl-3,6-dihydro-2H-1λ5-phosphinine 1-oxide is sourced from PubChem (CID 102217026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).