[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate

C19H26O7 — CID 10893889

IUPAC[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate
SMILESCCO[C@]1(COCc2ccccc2)O[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H26O7/c1-5-22-19(12-21-11-14-9-7-6-8-10-14)16-15(24-18(3,4)25-16)17(26-19)23-13(2)20/h6-10,15-17H,5,11-12H2,1-4H3/t15-,16+,17+,19+/m0/s1
InChIKeyCWHHZQXIHBEFTC-DODZYUBVSA-N
MW366.41 g/mol
LogP2.38
Rot. Bonds7

About [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate

[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate (PubChem CID 10893889) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate
PubChem CID10893889
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate
SMILESCCO[C@]1(COCc2ccccc2)O[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H26O7/c1-5-22-19(12-21-11-14-9-7-6-8-10-14)16-15(24-18(3,4)25-16)17(26-19)23-13(2)20/h6-10,15-17H,5,11-12H2,1-4H3/t15-,16+,17+,19+/m0/s1
InChIKeyCWHHZQXIHBEFTC-DODZYUBVSA-N
XLogP2.38
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate with MolForge

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Related Compounds

[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
CID 154718177
(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10731581
[(2R,4R,5S)-5-ethoxy-4-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 102317805
(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
CID 59680938
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]propanoate
CID 135235540
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
methyl (5R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
CID 126587243
CID 123841413
CID 123841413
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate (CID 10893889) is [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate is CCO[C@]1(COCc2ccccc2)O[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate?
The InChIKey is CWHHZQXIHBEFTC-DODZYUBVSA-N. The full InChI is InChI=1S/C19H26O7/c1-5-22-19(12-21-11-14-9-7-6-8-10-14)16-15(24-18(3,4)25-16)17(26-19)23-13(2)20/h6-10,15-17H,5,11-12H2,1-4H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate?
[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate has a molecular weight of 366.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 10893889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).