(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane

C15H26O3 — CID 56995929

IUPAC(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
SMILESCCCCCCC=C[C@@H]1OC(C)(C)O[C@H]1[C@H]1CO1
InChIInChI=1S/C15H26O3/c1-4-5-6-7-8-9-10-12-14(13-11-16-13)18-15(2,3)17-12/h9-10,12-14H,4-8,11H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyZVVSFKITTDTOHL-BFHYXJOUSA-N
MW254.37 g/mol
LogP3.43
Rot. Bonds7

About (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane

(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane (PubChem CID 56995929) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
PubChem CID56995929
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
SMILESCCCCCCC=C[C@@H]1OC(C)(C)O[C@H]1[C@H]1CO1
InChIInChI=1S/C15H26O3/c1-4-5-6-7-8-9-10-12-14(13-11-16-13)18-15(2,3)17-12/h9-10,12-14H,4-8,11H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyZVVSFKITTDTOHL-BFHYXJOUSA-N
XLogP3.43
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane with MolForge

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Launch Full Analysis

Related Compounds

(3Ar,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10909948
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene
CID 53375306
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 58798845
(4S)-4-[(E)-dec-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 101188588
(4S,5R)-2,2-dimethyl-4-((r)-oxiran-2-yl)-5-vinyl-1,3-dioxolane
CID 11126700
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 11499284
(3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 12186493
(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
Oct-2-en-4-one ethyleneketal
CID 129813424

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The IUPAC name of (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane (CID 56995929) is (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The canonical SMILES for (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane is CCCCCCC=C[C@@H]1OC(C)(C)O[C@H]1[C@H]1CO1.
What is the InChIKey of (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The InChIKey is ZVVSFKITTDTOHL-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-5-6-7-8-9-10-12-14(13-11-16-13)18-15(2,3)17-12/h9-10,12-14H,4-8,11H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane has a molecular weight of 254.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane is sourced from PubChem (CID 56995929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).