(3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C14H25O7P — CID 53306623

IUPAC(3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCOP(=O)(C/C=C/[C@@]1(O)CO[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C14H25O7P/c1-5-18-22(16,19-6-2)9-7-8-14(15)10-17-12-11(14)20-13(3,4)21-12/h7-8,11-12,15H,5-6,9-10H2,1-4H3/b8-7+/t11-,12+,14+/m0/s1
InChIKeyVJZZEZKDXNBLOH-HAUDSGCWSA-N
MW336.32 g/mol
LogP2.05
Rot. Bonds7

About (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 53306623) has the molecular formula C14H25O7P and a molecular weight of 336.32 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID53306623
Molecular FormulaC14H25O7P
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Name(3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCOP(=O)(C/C=C/[C@@]1(O)CO[C@@H]2OC(C)(C)O[C@@H]21)OCC
InChIInChI=1S/C14H25O7P/c1-5-18-22(16,19-6-2)9-7-8-14(15)10-17-12-11(14)20-13(3,4)21-12/h7-8,11-12,15H,5-6,9-10H2,1-4H3/b8-7+/t11-,12+,14+/m0/s1
InChIKeyVJZZEZKDXNBLOH-HAUDSGCWSA-N
XLogP2.05
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
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,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 53306623) is (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is CCOP(=O)(C/C=C/[C@@]1(O)CO[C@@H]2OC(C)(C)O[C@@H]21)OCC.
What is the InChIKey of (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is VJZZEZKDXNBLOH-HAUDSGCWSA-N. The full InChI is InChI=1S/C14H25O7P/c1-5-18-22(16,19-6-2)9-7-8-14(15)10-17-12-11(14)20-13(3,4)21-12/h7-8,11-12,15H,5-6,9-10H2,1-4H3/b8-7+/t11-,12+,14+/m0/s1.
What are the key properties of (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 336.32 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 53306623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).