(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C15H27O7P — CID 142586900

IUPAC(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCOP(=O)(C/C=C/[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C15H27O7P/c1-6-18-23(16,19-7-2)10-8-9-11-12-13(14(17-5)20-11)22-15(3,4)21-12/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+/t11-,12-,13-,14-/m1/s1
InChIKeyDGPCRCANHMAZHW-WKPZIXQYSA-N
MW350.35 g/mol
LogP2.70
Rot. Bonds8

About (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 142586900) has the molecular formula C15H27O7P and a molecular weight of 350.35 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID142586900
Molecular FormulaC15H27O7P
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCOP(=O)(C/C=C/[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C15H27O7P/c1-6-18-23(16,19-7-2)10-8-9-11-12-13(14(17-5)20-11)22-15(3,4)21-12/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+/t11-,12-,13-,14-/m1/s1
InChIKeyDGPCRCANHMAZHW-WKPZIXQYSA-N
XLogP2.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 142586900) is (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCOP(=O)(C/C=C/[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)OCC.
What is the InChIKey of (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is DGPCRCANHMAZHW-WKPZIXQYSA-N. The full InChI is InChI=1S/C15H27O7P/c1-6-18-23(16,19-7-2)10-8-9-11-12-13(14(17-5)20-11)22-15(3,4)21-12/h8-9,11-14H,6-7,10H2,1-5H3/b9-8+/t11-,12-,13-,14-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 350.35 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 142586900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).