[(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate

C17H26O5 — CID 10662735

IUPAC[(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESC=C[C@H](CCC(=C)C)OC(=O)C[C@@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C17H26O5/c1-7-12(9-8-11(2)3)20-14(18)10-13-15(19)22-16(21-13)17(4,5)6/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,16+/m1/s1
InChIKeyDLSSBVAOMBGMSN-WWGRRREGSA-N
MW310.39 g/mol
LogP3.14
Rot. Bonds7

About [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate

[(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 10662735) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Name[(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate
PubChem CID10662735
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESC=C[C@H](CCC(=C)C)OC(=O)C[C@@H]1O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C17H26O5/c1-7-12(9-8-11(2)3)20-14(18)10-13-15(19)22-16(21-13)17(4,5)6/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,16+/m1/s1
InChIKeyDLSSBVAOMBGMSN-WWGRRREGSA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (4S,5S)-2-ethenyl-1,3-dioxolane-4,5-dicarboxylate
CID 134887202
(4S,5S)-2-(6-methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 20637640
2-(6-Methylhepta-1,5-dien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 23286482
Dipropyl 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
CID 53996662
2-(6,10,14-Trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 54017099
(4R,5R)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 54017100
Dimethyl 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54034753
(4R,5R)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 54320227
2-(6,10-Dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 54320228
(4S,5S)-2-(6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 56978525
(4S,5S)-2-(6,10-dimethylundeca-1,5,9-trien-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 57120079
Dipropan-2-yl 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
CID 57195068

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate (CID 10662735) is [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate is C=C[C@H](CCC(=C)C)OC(=O)C[C@@H]1O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is DLSSBVAOMBGMSN-WWGRRREGSA-N. The full InChI is InChI=1S/C17H26O5/c1-7-12(9-8-11(2)3)20-14(18)10-13-15(19)22-16(21-13)17(4,5)6/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,16+/m1/s1.
What are the key properties of [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate?
[(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-methylhepta-1,6-dien-3-yl] 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 10662735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).