(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate

C14H14NO5P — CID 20663401

IUPAC(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC2COC3C(OP)COC23)cc1
InChIInChI=1S/C14H14NO5P/c15-5-8-1-3-9(4-2-8)14(16)19-10-6-17-13-11(20-21)7-18-12(10)13/h1-4,10-13H,6-7,21H2
InChIKeyCUDUXVGHACQJTH-UHFFFAOYSA-N
MW307.24 g/mol
LogP1.06
Rot. Bonds3

About (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate

(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate (PubChem CID 20663401) has the molecular formula C14H14NO5P and a molecular weight of 307.24 g/mol. Its IUPAC name is (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate
PubChem CID20663401
Molecular FormulaC14H14NO5P
Molecular Weight307.24 g/mol
Exact Mass307.06
IUPAC Name(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OC2COC3C(OP)COC23)cc1
InChIInChI=1S/C14H14NO5P/c15-5-8-1-3-9(4-2-8)14(16)19-10-6-17-13-11(20-21)7-18-12(10)13/h1-4,10-13H,6-7,21H2
InChIKeyCUDUXVGHACQJTH-UHFFFAOYSA-N
XLogP1.06
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-cyanobenzoate;4-isocyanobenzoic acid;[(3S)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-cyanobenzoate
CID 91005425
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
1-O-methyl 4-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) benzene-1,4-dicarboxylate
CID 154593408
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-prop-2-enoxybenzoate
CID 70212002
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751

Frequently Asked Questions

What is the IUPAC name of (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate?
The IUPAC name of (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate (CID 20663401) is (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate.
What is the SMILES notation for (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate?
The canonical SMILES for (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate is N#Cc1ccc(C(=O)OC2COC3C(OP)COC23)cc1.
What is the InChIKey of (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate?
The InChIKey is CUDUXVGHACQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO5P/c15-5-8-1-3-9(4-2-8)14(16)19-10-6-17-13-11(20-21)7-18-12(10)13/h1-4,10-13H,6-7,21H2.
What are the key properties of (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate?
(6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate has a molecular weight of 307.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phosphanyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-cyanobenzoate is sourced from PubChem (CID 20663401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).