tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate

C19H32O7 — CID 164889146

IUPACtert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H32O7/c1-17(2,3)24-13(20)9-8-11-15-16(26-19(6,7)25-15)14(22-11)12-10-21-18(4,5)23-12/h11-12,14-16H,8-10H2,1-7H3/t11-,12-,14-,15-,16+/m1/s1
InChIKeyJXVAPHRGVAUYQN-JLHFOLKXSA-N
MW372.46 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate

tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate (PubChem CID 164889146) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
PubChem CID164889146
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Nametert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H32O7/c1-17(2,3)24-13(20)9-8-11-15-16(26-19(6,7)25-15)14(22-11)12-10-21-18(4,5)23-12/h11-12,14-16H,8-10H2,1-7H3/t11-,12-,14-,15-,16+/m1/s1
InChIKeyJXVAPHRGVAUYQN-JLHFOLKXSA-N
XLogP2.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 21633354
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 100973043
ethyl 3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134836602
ethyl (1'R,3'R,3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3'-trimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 134930824
ethyl 2-[(3aS,6R,6aS)-4-acetyloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 135018659
(5S)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-one
CID 139039708
ethyl-5,7,8-tri-O-acetyl-2-deoxy-alpha-D-erythro-L-arabino-oct-3-ulofuranosid-1,4-lactone
CID 139056507
prop-2-yn-1-yl 3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)propanoate
CID 164889142
alpha-d-Mannofuranose, 1-decanoyl-2,3:5,6-di-O-isopropylidene-
CID 568262
methyl 3-[(4S,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10784511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate (CID 164889146) is tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate is CC(C)(C)OC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
The InChIKey is JXVAPHRGVAUYQN-JLHFOLKXSA-N. The full InChI is InChI=1S/C19H32O7/c1-17(2,3)24-13(20)9-8-11-15-16(26-19(6,7)25-15)14(22-11)12-10-21-18(4,5)23-12/h11-12,14-16H,8-10H2,1-7H3/t11-,12-,14-,15-,16+/m1/s1.
What are the key properties of tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate?
tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate has a molecular weight of 372.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate is sourced from PubChem (CID 164889146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).