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

C19H24O7 — CID 101017637

IUPACethyl 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
SMILESCCOC(=O)CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H24O7/c1-4-22-14(21)10-13(20)15-16(23-11-12-8-6-5-7-9-12)17-18(24-15)26-19(2,3)25-17/h5-9,15-18H,4,10-11H2,1-3H3/t15-,16-,17-,18-/m1/s1
InChIKeyRVJLCJQUJRNRDJ-BRSBDYLESA-N
MW364.39 g/mol
LogP1.97
Rot. Bonds7

About 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

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 (PubChem CID 101017637) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID101017637
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Nameethyl 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
SMILESCCOC(=O)CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H24O7/c1-4-22-14(21)10-13(20)15-16(23-11-12-8-6-5-7-9-12)17-18(24-15)26-19(2,3)25-17/h5-9,15-18H,4,10-11H2,1-3H3/t15-,16-,17-,18-/m1/s1
InChIKeyRVJLCJQUJRNRDJ-BRSBDYLESA-N
XLogP1.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(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
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(1,3-dioxolan-2-yl)propan-1-one
CID 11773343
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
ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 10913965
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
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
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RVJLCJQUJRNRDJ-BRSBDYLESA-N. The full InChI is InChI=1S/C19H24O7/c1-4-22-14(21)10-13(20)15-16(23-11-12-8-6-5-7-9-12)17-18(24-15)26-19(2,3)25-17/h5-9,15-18H,4,10-11H2,1-3H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 364.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101017637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).