methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate

C15H22O7 — CID 10946953

IUPACmethyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate
SMILESCOC(=O)/C=C1\O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H22O7/c1-14(2)18-7-9(20-14)11-13-12(21-15(3,4)22-13)8(19-11)6-10(16)17-5/h6,9,11-13H,7H2,1-5H3/b8-6-/t9-,11+,12+,13-/m1/s1
InChIKeyYEHBQBOICWPLJY-KGTZPMEASA-N
MW314.33 g/mol
LogP1.11
Rot. Bonds2

About methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate

methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate (PubChem CID 10946953) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate
PubChem CID10946953
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namemethyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate
SMILESCOC(=O)/C=C1\O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H22O7/c1-14(2)18-7-9(20-14)11-13-12(21-15(3,4)22-13)8(19-11)6-10(16)17-5/h6,9,11-13H,7H2,1-5H3/b8-6-/t9-,11+,12+,13-/m1/s1
InChIKeyYEHBQBOICWPLJY-KGTZPMEASA-N
XLogP1.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate (CID 10946953) is methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate is COC(=O)/C=C1\O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate?
The InChIKey is YEHBQBOICWPLJY-KGTZPMEASA-N. The full InChI is InChI=1S/C15H22O7/c1-14(2)18-7-9(20-14)11-13-12(21-15(3,4)22-13)8(19-11)6-10(16)17-5/h6,9,11-13H,7H2,1-5H3/b8-6-/t9-,11+,12+,13-/m1/s1.
What are the key properties of methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate?
methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate has a molecular weight of 314.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3aR,6S,6aR)-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-ylidene]acetate is sourced from PubChem (CID 10946953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).