methyl (2E)-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 11066998

IUPACmethyl (2E)-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-DOCOBZRPSA-N
MW314.33 g/mol
LogP1.11
Rot. Bonds2

About methyl (2E)-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 (2E)-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 11066998) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl (2E)-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 (2E)-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 CID11066998
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namemethyl (2E)-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-DOCOBZRPSA-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 (2E)-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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Launch Full Analysis

Related Compounds

[3E]-3-deoxy-3-C-ethoxycarbonylmethylene-1,2:5,6-di-O-isopropylidene-alpha-D-ribohexofuranose
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(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
ethyl (2Z)-2-[(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 102521359
[(3S,6S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842956
[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
CID 134930566
[(2Z)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
CID 134930568
ethyl (2Z)-2-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 138978004
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate
CID 10501728
methyl (E)-3-[(1R,2R,6R,7R,9S)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-9-yl]prop-2-enoate
CID 15119300
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-5-methylhex-2-enoate
CID 50938869
ethyl 2-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 56618843
ethyl 2-[(3aR,5R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 67182688

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-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 (2E)-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 11066998) is methyl (2E)-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 (2E)-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 (2E)-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 (2E)-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-DOCOBZRPSA-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 (2E)-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 (2E)-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 (2E)-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 11066998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).