(4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane

C13H22O4 — CID 12051046

IUPAC(4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H](OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](C=C)OC
InChIInChI=1S/C13H22O4/c1-7-9(14-5)11-12(10(8-2)15-6)17-13(3,4)16-11/h7-12H,1-2H2,3-6H3/t9-,10-,11-,12-/m0/s1
InChIKeyIIAPVLISXCBLJH-BJDJZHNGSA-N
MW242.31 g/mol
LogP1.91
Rot. Bonds6

About (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 12051046) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID12051046
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@H](OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](C=C)OC
InChIInChI=1S/C13H22O4/c1-7-9(14-5)11-12(10(8-2)15-6)17-13(3,4)16-11/h7-12H,1-2H2,3-6H3/t9-,10-,11-,12-/m0/s1
InChIKeyIIAPVLISXCBLJH-BJDJZHNGSA-N
XLogP1.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10899994
8,9,10-Trimethoxy-7-methylidene-1,4,6-trioxaspiro[4.5]decane
CID 134860901
(R)-1-((4R,5S)-2,2-Dimethyl-5-vinyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 11063164
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 155185118
(4S,5R)-2,2-dimethyl-4-((r)-oxiran-2-yl)-5-vinyl-1,3-dioxolane
CID 11126700
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11263931
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 11499284
(3aS,4S,6R,6aR)-4-ethenyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11542886
(1R,1'R)-1,1'-((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(prop-2-en-1-ol)
CID 12966926
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
5-Ethenyl-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18534362

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane (CID 12051046) is (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane is C=C[C@H](OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](C=C)OC.
What is the InChIKey of (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is IIAPVLISXCBLJH-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-9(14-5)11-12(10(8-2)15-6)17-13(3,4)16-11/h7-12H,1-2H2,3-6H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 242.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis[(1S)-1-methoxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 12051046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).