prop-2-ynyl 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

C18H26O7 — CID 164889142

IUPACprop-2-ynyl 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
SMILESC#CCOC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H26O7/c1-6-9-20-13(19)8-7-11-15-16(25-18(4,5)24-15)14(22-11)12-10-21-17(2,3)23-12/h1,11-12,14-16H,7-10H2,2-5H3/t11-,12-,14-,15-,16+/m1/s1
InChIKeyWNKFJUXBGXSKEW-JLHFOLKXSA-N
MW354.40 g/mol
LogP1.38
Rot. Bonds5

About prop-2-ynyl 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

prop-2-ynyl 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 164889142) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is prop-2-ynyl 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 Nameprop-2-ynyl 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 CID164889142
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nameprop-2-ynyl 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
SMILESC#CCOC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H26O7/c1-6-9-20-13(19)8-7-11-15-16(25-18(4,5)24-15)14(22-11)12-10-21-17(2,3)23-12/h1,11-12,14-16H,7-10H2,2-5H3/t11-,12-,14-,15-,16+/m1/s1
InChIKeyWNKFJUXBGXSKEW-JLHFOLKXSA-N
XLogP1.38
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 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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Related Compounds

(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
tert-butyl 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 164889146
alpha-d-Mannofuranose, 1-decanoyl-2,3:5,6-di-O-isopropylidene-
CID 568262
methyl 2-[(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]acetate
CID 11809241
(5R)-5-[(4S,5S)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10979432
(5R)-5-[(4S,5R)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 14256164
ethyl 3-[(4R)-4-[(4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(3-ethoxy-3-oxopropyl)-1,3-dioxolan-2-yl]propanoate
CID 58219196
ethyl 3-[(4R)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(3-ethoxy-3-oxopropyl)-1,3-dioxolan-2-yl]propanoate
CID 58219252
2-methoxyethyl 3-[(4R)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(3-oxobutyl)-1,3-dioxolan-2-yl]propanoate
CID 58219257
methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 59991786

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 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 prop-2-ynyl 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 164889142) is prop-2-ynyl 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 prop-2-ynyl 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 prop-2-ynyl 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 C#CCOC(=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 prop-2-ynyl 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 WNKFJUXBGXSKEW-JLHFOLKXSA-N. The full InChI is InChI=1S/C18H26O7/c1-6-9-20-13(19)8-7-11-15-16(25-18(4,5)24-15)14(22-11)12-10-21-17(2,3)23-12/h1,11-12,14-16H,7-10H2,2-5H3/t11-,12-,14-,15-,16+/m1/s1.
What are the key properties of prop-2-ynyl 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?
prop-2-ynyl 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 354.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 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 164889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).