3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine

C14H19O5P — CID 101131968

IUPAC3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine
SMILESCC1(C)OC[C@H](COP2OCc3ccccc3CO2)O1
InChIInChI=1S/C14H19O5P/c1-14(2)15-9-13(19-14)10-18-20-16-7-11-5-3-4-6-12(11)8-17-20/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyUYBVPKBXEOKKFP-CYBMUJFWSA-N
MW298.27 g/mol
LogP3.13
Rot. Bonds3

About 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine

3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine (PubChem CID 101131968) has the molecular formula C14H19O5P and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine.

Molecular Properties

Compound Name3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine
PubChem CID101131968
Molecular FormulaC14H19O5P
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine
SMILESCC1(C)OC[C@H](COP2OCc3ccccc3CO2)O1
InChIInChI=1S/C14H19O5P/c1-14(2)15-9-13(19-14)10-18-20-16-7-11-5-3-4-6-12(11)8-17-20/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyUYBVPKBXEOKKFP-CYBMUJFWSA-N
XLogP3.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.13
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 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine?
The IUPAC name of 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine (CID 101131968) is 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine.
What is the SMILES notation for 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine?
The canonical SMILES for 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine is CC1(C)OC[C@H](COP2OCc3ccccc3CO2)O1.
What is the InChIKey of 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine?
The InChIKey is UYBVPKBXEOKKFP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19O5P/c1-14(2)15-9-13(19-14)10-18-20-16-7-11-5-3-4-6-12(11)8-17-20/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine?
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine has a molecular weight of 298.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1,5-dihydro-2,4,3-benzodioxaphosphepine is sourced from PubChem (CID 101131968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).