3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran

C12H21O5P — CID 73117051

IUPAC3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran
SMILESCCOP(=O)(OCC)C1=COC2OCCCC2C1
InChIInChI=1S/C12H21O5P/c1-3-16-18(13,17-4-2)11-8-10-6-5-7-14-12(10)15-9-11/h9-10,12H,3-8H2,1-2H3
InChIKeyRJMCKQRJBHWUEU-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.27
Rot. Bonds5

About 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran

3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran (PubChem CID 73117051) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran.

Molecular Properties

Compound Name3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran
PubChem CID73117051
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran
SMILESCCOP(=O)(OCC)C1=COC2OCCCC2C1
InChIInChI=1S/C12H21O5P/c1-3-16-18(13,17-4-2)11-8-10-6-5-7-14-12(10)15-9-11/h9-10,12H,3-8H2,1-2H3
InChIKeyRJMCKQRJBHWUEU-UHFFFAOYSA-N
XLogP3.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-diethoxyphosphoryl-3,4-dihydro-2H-pyran
CID 11345021
2-(4-diethoxyphosphorylphenyl)-1,3-dioxolane
CID 2773704
1-(5-diethoxyphosphoryl-3,3-dimethyl-2,4-dihydropyran-2-yl)piperidine
CID 134932206
(3aR,7aS)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-one
CID 11788349
1-diethoxyphosphoryl-4-methylcyclohexene
CID 12856524
1-diethoxyphosphorylcyclopenta-1,3-diene
CID 89073470
2-(1-diethoxyphosphorylbut-3-enoxy)oxane
CID 11335314
(2S)-2-(10-diethoxyphosphoryldecoxy)oxolane
CID 129383709
2-[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-en-2-yl]oxolane
CID 134856419
1-diethoxyphosphoryl-5-methylcyclopentene
CID 11160270
N-[(1R,2R,6S)-4-diethoxyphosphoryl-2,6-dihydroxycyclohex-3-en-1-yl]acetamide
CID 101128944
[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate
CID 10642709

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran?
The IUPAC name of 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran (CID 73117051) is 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran.
What is the SMILES notation for 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran?
The canonical SMILES for 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran is CCOP(=O)(OCC)C1=COC2OCCCC2C1.
What is the InChIKey of 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran?
The InChIKey is RJMCKQRJBHWUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O5P/c1-3-16-18(13,17-4-2)11-8-10-6-5-7-14-12(10)15-9-11/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran?
3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran has a molecular weight of 276.27 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-4,4a,5,6,7,8a-hexahydropyrano[2,3-b]pyran is sourced from PubChem (CID 73117051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).