methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate

C17H28O7 — CID 11013346

IUPACmethyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate
SMILESCOC(=O)CC[C@@]12O[C@@H]([C@H]3COC(C)(C)O3)[C@H](C)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C17H28O7/c1-10-13(11-9-20-15(2,3)21-11)22-17(8-7-12(18)19-6)14(10)23-16(4,5)24-17/h10-11,13-14H,7-9H2,1-6H3/t10-,11+,13+,14-,17-/m0/s1
InChIKeyCEKKGHGYCYUPNF-UKYKABIHSA-N
MW344.40 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate

methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate (PubChem CID 11013346) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate
PubChem CID11013346
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Namemethyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate
SMILESCOC(=O)CC[C@@]12O[C@@H]([C@H]3COC(C)(C)O3)[C@H](C)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C17H28O7/c1-10-13(11-9-20-15(2,3)21-11)22-17(8-7-12(18)19-6)14(10)23-16(4,5)24-17/h10-11,13-14H,7-9H2,1-6H3/t10-,11+,13+,14-,17-/m0/s1
InChIKeyCEKKGHGYCYUPNF-UKYKABIHSA-N
XLogP1.97
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate (CID 11013346) is methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate is COC(=O)CC[C@@]12O[C@@H]([C@H]3COC(C)(C)O3)[C@H](C)[C@@H]1OC(C)(C)O2.
What is the InChIKey of methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate?
The InChIKey is CEKKGHGYCYUPNF-UKYKABIHSA-N. The full InChI is InChI=1S/C17H28O7/c1-10-13(11-9-20-15(2,3)21-11)22-17(8-7-12(18)19-6)14(10)23-16(4,5)24-17/h10-11,13-14H,7-9H2,1-6H3/t10-,11+,13+,14-,17-/m0/s1.
What are the key properties of methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate?
methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate has a molecular weight of 344.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]propanoate is sourced from PubChem (CID 11013346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).