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

C23H33O9P — CID 23413331

IUPACethyl (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
SMILESCCOC(=O)/C(=C/[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)P(=O)(OCC)OCC
InChIInChI=1S/C23H33O9P/c1-6-26-21(24)18(33(25,28-7-2)29-8-3)14-17-19-20(32-23(4,5)31-19)22(30-17)27-15-16-12-10-9-11-13-16/h9-14,17,19-20,22H,6-8,15H2,1-5H3/b18-14-/t17-,19+,20+,22+/m1/s1
InChIKeyXKTXDDZHGFAZFD-OLAPTYKMSA-N
MW484.48 g/mol
LogP4.16
Rot. Bonds11

About 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

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 (PubChem CID 23413331) has the molecular formula C23H33O9P and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23413331
Molecular FormulaC23H33O9P
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(=C/[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)P(=O)(OCC)OCC
InChIInChI=1S/C23H33O9P/c1-6-26-21(24)18(33(25,28-7-2)29-8-3)14-17-19-20(32-23(4,5)31-19)22(30-17)27-15-16-12-10-9-11-13-16/h9-14,17,19-20,22H,6-8,15H2,1-5H3/b18-14-/t17-,19+,20+,22+/m1/s1
InChIKeyXKTXDDZHGFAZFD-OLAPTYKMSA-N
XLogP4.16
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.16
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 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 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

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
(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
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
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
[(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
(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
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54680737
benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
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
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
[(Z)-1-[(3aS,4S,6S,7aS)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]prop-1-en-2-yl]-triphenylstannane
CID 135007843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(=C/[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21)P(=O)(OCC)OCC.
What is the InChIKey of 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?
The InChIKey is XKTXDDZHGFAZFD-OLAPTYKMSA-N. The full InChI is InChI=1S/C23H33O9P/c1-6-26-21(24)18(33(25,28-7-2)29-8-3)14-17-19-20(32-23(4,5)31-19)22(30-17)27-15-16-12-10-9-11-13-16/h9-14,17,19-20,22H,6-8,15H2,1-5H3/b18-14-/t17-,19+,20+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23413331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).