[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate

C17H26O6 — CID 71664121

IUPAC[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
SMILESC=C(C)[C@H](C[C@@H]1OC(C)(C)O[C@H]1/C=C(\C)C(C)=O)OC(=O)OC
InChIInChI=1S/C17H26O6/c1-10(2)13(21-16(19)20-7)9-15-14(8-11(3)12(4)18)22-17(5,6)23-15/h8,13-15H,1,9H2,2-7H3/b11-8+/t13-,14-,15-/m0/s1
InChIKeyGIHGALNSRSKCQT-VVPUUCTDSA-N
MW326.39 g/mol
LogP3.16
Rot. Bonds6

About [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate

[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate (PubChem CID 71664121) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate.

Molecular Properties

Compound Name[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
PubChem CID71664121
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate
SMILESC=C(C)[C@H](C[C@@H]1OC(C)(C)O[C@H]1/C=C(\C)C(C)=O)OC(=O)OC
InChIInChI=1S/C17H26O6/c1-10(2)13(21-16(19)20-7)9-15-14(8-11(3)12(4)18)22-17(5,6)23-15/h8,13-15H,1,9H2,2-7H3/b11-8+/t13-,14-,15-/m0/s1
InChIKeyGIHGALNSRSKCQT-VVPUUCTDSA-N
XLogP3.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate with MolForge

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Related Compounds

(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134842946
(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one
CID 138967742
ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate
CID 139252219
(6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyl-5,6-dihydro-2h-pyran-2-one
CID 175672810
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl)-3-methyl-but-2-enoic acid, methyl ester
CID 5363643
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5363957
3-[5-(2-Acetoxypropyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]acrylic acid, methyl ester
CID 5369118
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
(1R,2E,6R,16S)-6-methyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-ene-4,18-dione
CID 15737244
(1S,2E,6R,16S)-6-methyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-ene-4,18-dione
CID 15737245

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
The IUPAC name of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate (CID 71664121) is [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate.
What is the SMILES notation for [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
The canonical SMILES for [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate is C=C(C)[C@H](C[C@@H]1OC(C)(C)O[C@H]1/C=C(\C)C(C)=O)OC(=O)OC.
What is the InChIKey of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
The InChIKey is GIHGALNSRSKCQT-VVPUUCTDSA-N. The full InChI is InChI=1S/C17H26O6/c1-10(2)13(21-16(19)20-7)9-15-14(8-11(3)12(4)18)22-17(5,6)23-15/h8,13-15H,1,9H2,2-7H3/b11-8+/t13-,14-,15-/m0/s1.
What are the key properties of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate?
[(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate has a molecular weight of 326.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4S,5S)-2,2-dimethyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-yl] methyl carbonate is sourced from PubChem (CID 71664121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).