tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate

C16H24O5 — CID 134832472

IUPACtert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
SMILESC/C=C/[C@H]1O/C(=C\C(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H24O5/c1-7-8-10-13-14(21-16(5,6)20-13)11(18-10)9-12(17)19-15(2,3)4/h7-10,13-14H,1-6H3/b8-7+,11-9-/t10-,13+,14-/m1/s1
InChIKeyNNRIAPDVONIRDM-FZVLDBMLSA-N
MW296.36 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate

tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate (PubChem CID 134832472) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
PubChem CID134832472
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
SMILESC/C=C/[C@H]1O/C(=C\C(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H24O5/c1-7-8-10-13-14(21-16(5,6)20-13)11(18-10)9-12(17)19-15(2,3)4/h7-10,13-14H,1-6H3/b8-7+,11-9-/t10-,13+,14-/m1/s1
InChIKeyNNRIAPDVONIRDM-FZVLDBMLSA-N
XLogP2.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate with MolForge

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Related Compounds

ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 10635888
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
[(3aR,6S,6aR)-2,2-dimethyl-5-[(E)-3-oxobut-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 134882574
tert-butyl (E)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138966814
methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 11242346
ethyl (E)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 11651662
(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl) acetate
CID 19000661
[3-[(2-Methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 22619021
ethyl (E)-3-[(5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 58058286
[5-[2-(2,2-Diethyl-1,3-dioxolan-4-yl)ethenyl]-2,2-diethyl-1,3-dioxolan-4-yl]methyl acetate
CID 58940308
ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 71210829
methyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 91094831

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate (CID 134832472) is tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate is C/C=C/[C@H]1O/C(=C\C(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
The InChIKey is NNRIAPDVONIRDM-FZVLDBMLSA-N. The full InChI is InChI=1S/C16H24O5/c1-7-8-10-13-14(21-16(5,6)20-13)11(18-10)9-12(17)19-15(2,3)4/h7-10,13-14H,1-6H3/b8-7+,11-9-/t10-,13+,14-/m1/s1.
What are the key properties of tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate?
tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate has a molecular weight of 296.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[(3aS,6R,6aS)-2,2-dimethyl-6-[(E)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate is sourced from PubChem (CID 134832472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).