[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate

C22H25O8P — CID 10961317

IUPAC[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate
SMILESCC1(C)O[C@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)C(=O)[C@H]2O1
InChIInChI=1S/C22H25O8P/c1-22(2)29-20-19(23)18(28-21(20)30-22)15-27-31(24,25-13-16-9-5-3-6-10-16)26-14-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3/t18-,20-,21-/m1/s1
InChIKeyAXOVBHXXXHJPIA-HMXCVIKNSA-N
MW448.41 g/mol
LogP3.99
Rot. Bonds9

About [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate

[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate (PubChem CID 10961317) has the molecular formula C22H25O8P and a molecular weight of 448.41 g/mol. Its IUPAC name is [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate.

Molecular Properties

Compound Name[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate
PubChem CID10961317
Molecular FormulaC22H25O8P
Molecular Weight448.41 g/mol
Exact Mass448.13
IUPAC Name[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate
SMILESCC1(C)O[C@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)C(=O)[C@H]2O1
InChIInChI=1S/C22H25O8P/c1-22(2)29-20-19(23)18(28-21(20)30-22)15-27-31(24,25-13-16-9-5-3-6-10-16)26-14-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3/t18-,20-,21-/m1/s1
InChIKeyAXOVBHXXXHJPIA-HMXCVIKNSA-N
XLogP3.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl)methyl acetate
CID 75148574
(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 153301021
[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate
CID 71530003
tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 11713361
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102353884
[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl] diethyl phosphate
CID 25197343
(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70005143
methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate
CID 70022753
dibenzyl chloromethyl phosphate;ethane
CID 144742868
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 85273901

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate?
The IUPAC name of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate (CID 10961317) is [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate.
What is the SMILES notation for [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate?
The canonical SMILES for [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate is CC1(C)O[C@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)C(=O)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate?
The InChIKey is AXOVBHXXXHJPIA-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H25O8P/c1-22(2)29-20-19(23)18(28-21(20)30-22)15-27-31(24,25-13-16-9-5-3-6-10-16)26-14-17-11-7-4-8-12-17/h3-12,18,20-21H,13-15H2,1-2H3/t18-,20-,21-/m1/s1.
What are the key properties of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate?
[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate has a molecular weight of 448.41 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate is sourced from PubChem (CID 10961317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).