ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate

C24H32O7 — CID 10025802

IUPACethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C24H32O7/c1-5-27-20(26)13-9-12-19(28-15-17-10-7-6-8-11-17)21-18(14-16(2)25)22-23(29-21)31-24(3,4)30-22/h6-11,13,18-19,21-23H,5,12,14-15H2,1-4H3/b13-9+/t18-,19+,21+,22-,23-/m1/s1
InChIKeyJIQVCEIJBXGOHV-IQWRFOSVSA-N
MW432.51 g/mol
LogP3.55
Rot. Bonds10

About ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate

ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate (PubChem CID 10025802) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate
PubChem CID10025802
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Nameethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C24H32O7/c1-5-27-20(26)13-9-12-19(28-15-17-10-7-6-8-11-17)21-18(14-16(2)25)22-23(29-21)31-24(3,4)30-22/h6-11,13,18-19,21-23H,5,12,14-15H2,1-4H3/b13-9+/t18-,19+,21+,22-,23-/m1/s1
InChIKeyJIQVCEIJBXGOHV-IQWRFOSVSA-N
XLogP3.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate with MolForge

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Related Compounds

ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
CID 11454381
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 134930827
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclohexylamino)propanoate
CID 66573876
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992
(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
ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 11347701
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate?
The IUPAC name of ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate (CID 10025802) is ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate is CCOC(=O)/C=C/C[C@H](OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O.
What is the InChIKey of ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate?
The InChIKey is JIQVCEIJBXGOHV-IQWRFOSVSA-N. The full InChI is InChI=1S/C24H32O7/c1-5-27-20(26)13-9-12-19(28-15-17-10-7-6-8-11-17)21-18(14-16(2)25)22-23(29-21)31-24(3,4)30-22/h6-11,13,18-19,21-23H,5,12,14-15H2,1-4H3/b13-9+/t18-,19+,21+,22-,23-/m1/s1.
What are the key properties of ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate?
ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate has a molecular weight of 432.51 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-phenylmethoxypent-2-enoate is sourced from PubChem (CID 10025802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).