(3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide

C12H26O5P2 — CID 102217029

IUPAC(3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide
SMILESCCOP1(=O)C[C@@H](C)C[C@H](P(=O)(OCC)OCC)C1
InChIInChI=1S/C12H26O5P2/c1-5-15-18(13)9-11(4)8-12(10-18)19(14,16-6-2)17-7-3/h11-12H,5-10H2,1-4H3/t11-,12-,18?/m0/s1
InChIKeyCMCGJAJWHOFYMN-WOWAASLYSA-N
MW312.28 g/mol
LogP3.98
Rot. Bonds7

About (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide

(3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide (PubChem CID 102217029) has the molecular formula C12H26O5P2 and a molecular weight of 312.28 g/mol. Its IUPAC name is (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide.

Molecular Properties

Compound Name(3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide
PubChem CID102217029
Molecular FormulaC12H26O5P2
Molecular Weight312.28 g/mol
Exact Mass312.13
IUPAC Name(3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide
SMILESCCOP1(=O)C[C@@H](C)C[C@H](P(=O)(OCC)OCC)C1
InChIInChI=1S/C12H26O5P2/c1-5-15-18(13)9-11(4)8-12(10-18)19(14,16-6-2)17-7-3/h11-12H,5-10H2,1-4H3/t11-,12-,18?/m0/s1
InChIKeyCMCGJAJWHOFYMN-WOWAASLYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.98
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 (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide?
The IUPAC name of (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide (CID 102217029) is (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide.
What is the SMILES notation for (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide?
The canonical SMILES for (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide is CCOP1(=O)C[C@@H](C)C[C@H](P(=O)(OCC)OCC)C1.
What is the InChIKey of (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide?
The InChIKey is CMCGJAJWHOFYMN-WOWAASLYSA-N. The full InChI is InChI=1S/C12H26O5P2/c1-5-15-18(13)9-11(4)8-12(10-18)19(14,16-6-2)17-7-3/h11-12H,5-10H2,1-4H3/t11-,12-,18?/m0/s1.
What are the key properties of (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide?
(3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide has a molecular weight of 312.28 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-diethoxyphosphoryl-1-ethoxy-5-methyl-1λ5-phosphinane 1-oxide is sourced from PubChem (CID 102217029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).