(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C11H19O5P — CID 132518276

IUPAC(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCOP(=O)(OCC)[C@@]12C(=O)OC[C@@H]1C2(C)C
InChIInChI=1S/C11H19O5P/c1-5-15-17(13,16-6-2)11-8(10(11,3)4)7-14-9(11)12/h8H,5-7H2,1-4H3/t8-,11-/m1/s1
InChIKeyHXROJMXNWPAERY-LDYMZIIASA-N
MW262.24 g/mol
LogP2.20
Rot. Bonds5

About (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 132518276) has the molecular formula C11H19O5P and a molecular weight of 262.24 g/mol. Its IUPAC name is (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID132518276
Molecular FormulaC11H19O5P
Molecular Weight262.24 g/mol
Exact Mass262.10
IUPAC Name(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCOP(=O)(OCC)[C@@]12C(=O)OC[C@@H]1C2(C)C
InChIInChI=1S/C11H19O5P/c1-5-15-17(13,16-6-2)11-8(10(11,3)4)7-14-9(11)12/h8H,5-7H2,1-4H3/t8-,11-/m1/s1
InChIKeyHXROJMXNWPAERY-LDYMZIIASA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.20
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

2-diethoxyphosphoryl-2,3,3-trimethyloxirane
CID 24975893
5-benzyl-3-diethoxyphosphoryl-3-methyloxolan-2-one
CID 24766405
2-diethoxyphosphoryl-2-methylcyclohexan-1-one
CID 11791525
(1-diethoxyphosphoryl-2-methylidenecyclopropyl)phosphonic acid
CID 22212406
(3S,4S)-3,4-bis(diethoxyphosphoryl)-5,5-dimethyloxolan-2-one
CID 15531256
2-diethoxyphosphoryl-2-methylpyrrolidine
CID 5007980
cis-(1S,2S)-1-diethoxyphosphoryl-2-ethenyl-1-methylcyclopropane
CID 58212706
2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one
CID 13431507
(2R)-2-diethoxyphosphoryl-2,5-dimethyl-3,4-dihydropyrrole
CID 11424790
4-diethoxyphosphoryl-2,5,5-trimethyl-1,3-oxazinane
CID 10491916
(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
1,1-bis(diethoxyphosphoryl)cyclohexane
CID 14689987

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 132518276) is (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CCOP(=O)(OCC)[C@@]12C(=O)OC[C@@H]1C2(C)C.
What is the InChIKey of (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is HXROJMXNWPAERY-LDYMZIIASA-N. The full InChI is InChI=1S/C11H19O5P/c1-5-15-17(13,16-6-2)11-8(10(11,3)4)7-14-9(11)12/h8H,5-7H2,1-4H3/t8-,11-/m1/s1.
What are the key properties of (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 262.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-diethoxyphosphoryl-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 132518276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).