(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one

C9H13O5P — CID 25137489

IUPAC(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one
SMILESCO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/m0/s1
InChIKeyJBANMOPKOHITOL-ZIDLFYJRSA-N
MW232.17 g/mol
LogP1.69
Rot. Bonds1

About (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one

(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one (PubChem CID 25137489) has the molecular formula C9H13O5P and a molecular weight of 232.17 g/mol. Its IUPAC name is (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one.

Molecular Properties

Compound Name(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one
PubChem CID25137489
Molecular FormulaC9H13O5P
Molecular Weight232.17 g/mol
Exact Mass232.05
IUPAC Name(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one
SMILESCO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/m0/s1
InChIKeyJBANMOPKOHITOL-ZIDLFYJRSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 51.69
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,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one?
The IUPAC name of (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one (CID 25137489) is (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one.
What is the SMILES notation for (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one?
The canonical SMILES for (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one is CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1.
What is the InChIKey of (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one?
The InChIKey is JBANMOPKOHITOL-ZIDLFYJRSA-N. The full InChI is InChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/m0/s1.
What are the key properties of (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one?
(3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one has a molecular weight of 232.17 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aR)-3-methoxy-1-methyl-3-oxo-4,5,5a,6-tetrahydrofuro[3,4-e]oxaphosphepin-8-one is sourced from PubChem (CID 25137489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).