methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate

C22H31O9P — CID 10648040

IUPACmethyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate
SMILESCCOP(=O)(OCC)/C(=C/[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)C(=O)OC
InChIInChI=1S/C22H31O9P/c1-6-27-32(24,28-7-2)17(20(23)25-5)13-16-18-19(31-22(3,4)30-18)21(29-16)26-14-15-11-9-8-10-12-15/h8-13,16,18-19,21H,6-7,14H2,1-5H3/b17-13+/t16-,18+,19+,21+/m1/s1
InChIKeyBHZWYSWVGUZGMO-PYJLKIPLSA-N
MW470.46 g/mol
LogP3.77
Rot. Bonds10

About methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate

methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate (PubChem CID 10648040) has the molecular formula C22H31O9P and a molecular weight of 470.46 g/mol. Its IUPAC name is methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate
PubChem CID10648040
Molecular FormulaC22H31O9P
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Namemethyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate
SMILESCCOP(=O)(OCC)/C(=C/[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)C(=O)OC
InChIInChI=1S/C22H31O9P/c1-6-27-32(24,28-7-2)17(20(23)25-5)13-16-18-19(31-22(3,4)30-18)21(29-16)26-14-15-11-9-8-10-12-15/h8-13,16,18-19,21H,6-7,14H2,1-5H3/b17-13+/t16-,18+,19+,21+/m1/s1
InChIKeyBHZWYSWVGUZGMO-PYJLKIPLSA-N
XLogP3.77
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate with MolForge

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Related Compounds

ethyl (Z)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate
CID 23413331
(E)-3-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-en-1-ol
CID 11483592
methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
CID 46185586
methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate
CID 10043990
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
[(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
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
CID 22992070
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate?
The IUPAC name of methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate (CID 10648040) is methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate is CCOP(=O)(OCC)/C(=C/[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)C(=O)OC.
What is the InChIKey of methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate?
The InChIKey is BHZWYSWVGUZGMO-PYJLKIPLSA-N. The full InChI is InChI=1S/C22H31O9P/c1-6-27-32(24,28-7-2)17(20(23)25-5)13-16-18-19(31-22(3,4)30-18)21(29-16)26-14-15-11-9-8-10-12-15/h8-13,16,18-19,21H,6-7,14H2,1-5H3/b17-13+/t16-,18+,19+,21+/m1/s1.
What are the key properties of methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate?
methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate has a molecular weight of 470.46 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate is sourced from PubChem (CID 10648040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).