methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate

C15H21BrO7 — CID 56925313

IUPACmethyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate
SMILESCOC(=O)/C(Br)=C1/O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H21BrO7/c1-14(2)19-6-7(21-14)9-11-12(23-15(3,4)22-11)10(20-9)8(16)13(17)18-5/h7,9,11-12H,6H2,1-5H3/b10-8-/t7-,9-,11+,12-/m1/s1
InChIKeyYSDZZLKOMOWVFE-XNAXMDTJSA-N
MW393.23 g/mol
LogP1.84
Rot. Bonds2

About methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate

methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate (PubChem CID 56925313) has the molecular formula C15H21BrO7 and a molecular weight of 393.23 g/mol. Its IUPAC name is methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate
PubChem CID56925313
Molecular FormulaC15H21BrO7
Molecular Weight393.23 g/mol
Exact Mass392.05
IUPAC Namemethyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate
SMILESCOC(=O)/C(Br)=C1/O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H21BrO7/c1-14(2)19-6-7(21-14)9-11-12(23-15(3,4)22-11)10(20-9)8(16)13(17)18-5/h7,9,11-12H,6H2,1-5H3/b10-8-/t7-,9-,11+,12-/m1/s1
InChIKeyYSDZZLKOMOWVFE-XNAXMDTJSA-N
XLogP1.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 51.84
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-[(3aS,6R,6aS)-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]-2-bromoacetate with MolForge

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Related Compounds

(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-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-one
CID 7107167
methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
CID 56925421
(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]ethanol
CID 56926760
(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 46846116
methyl (2Z)-2-(3-nitrophenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
CID 56925420
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (3aR,4R,7S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 102229442
(3aR,4Z,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)-(3-nitrophenyl)methylidene]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 102482726
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate?
The IUPAC name of methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate (CID 56925313) is methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate.
What is the SMILES notation for methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate?
The canonical SMILES for methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate is COC(=O)/C(Br)=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-[(3aS,6R,6aS)-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]-2-bromoacetate?
The InChIKey is YSDZZLKOMOWVFE-XNAXMDTJSA-N. The full InChI is InChI=1S/C15H21BrO7/c1-14(2)19-6-7(21-14)9-11-12(23-15(3,4)22-11)10(20-9)8(16)13(17)18-5/h7,9,11-12H,6H2,1-5H3/b10-8-/t7-,9-,11+,12-/m1/s1.
What are the key properties of methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate?
methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate has a molecular weight of 393.23 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3aS,6R,6aS)-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]-2-bromoacetate is sourced from PubChem (CID 56925313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).