2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene

C44H74O12 — CID 161166252

IUPAC2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene
SMILESCC1=C(C)C2(CCC13OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O2.CC1=C(C)C2(CCC13OCCO3)OCCO2.COC1(OC)CCC(OC)(OC)C(C)=C1C
InChIInChI=1S/C20H34O4.C12H18O4.C12H22O4/c1-13-14(2)20(23-17(7,8)18(9,10)24-20)12-11-19(13)21-15(3,4)16(5,6)22-19;1-9-10(2)12(15-7-8-16-12)4-3-11(9)13-5-6-14-11;1-9-10(2)12(15-5,16-6)8-7-11(9,13-3)14-4/h11-12H2,1-10H3;3-8H2,1-2H3;7-8H2,1-6H3
InChIKeyUQOPYAHIMKSTBG-UHFFFAOYSA-N
MW795.06 g/mol
LogP8.41
Rot. Bonds4

About 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene

2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene (PubChem CID 161166252) has the molecular formula C44H74O12 and a molecular weight of 795.06 g/mol. Its IUPAC name is 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene
PubChem CID161166252
Molecular FormulaC44H74O12
Molecular Weight795.06 g/mol
Exact Mass794.52
IUPAC Name2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene
SMILESCC1=C(C)C2(CCC13OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O2.CC1=C(C)C2(CCC13OCCO3)OCCO2.COC1(OC)CCC(OC)(OC)C(C)=C1C
InChIInChI=1S/C20H34O4.C12H18O4.C12H22O4/c1-13-14(2)20(23-17(7,8)18(9,10)24-20)12-11-19(13)21-15(3,4)16(5,6)22-19;1-9-10(2)12(15-7-8-16-12)4-3-11(9)13-5-6-14-11;1-9-10(2)12(15-5,16-6)8-7-11(9,13-3)14-4/h11-12H2,1-10H3;3-8H2,1-2H3;7-8H2,1-6H3
InChIKeyUQOPYAHIMKSTBG-UHFFFAOYSA-N
XLogP8.41
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene?
The IUPAC name of 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene (CID 161166252) is 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene.
What is the SMILES notation for 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene?
The canonical SMILES for 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene is CC1=C(C)C2(CCC13OC(C)(C)C(C)(C)O3)OC(C)(C)C(C)(C)O2.CC1=C(C)C2(CCC13OCCO3)OCCO2.COC1(OC)CCC(OC)(OC)C(C)=C1C.
What is the InChIKey of 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene?
The InChIKey is UQOPYAHIMKSTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4.C12H18O4.C12H22O4/c1-13-14(2)20(23-17(7,8)18(9,10)24-20)12-11-19(13)21-15(3,4)16(5,6)22-19;1-9-10(2)12(15-7-8-16-12)4-3-11(9)13-5-6-14-11;1-9-10(2)12(15-5,16-6)8-7-11(9,13-3)14-4/h11-12H2,1-10H3;3-8H2,1-2H3;7-8H2,1-6H3.
What are the key properties of 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene?
2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene has a molecular weight of 795.06 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,10,10,11,11,13,14-decamethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;13,14-dimethyl-1,4,9,12-tetraoxadispiro[4.2.48.25]tetradec-13-ene;3,3,6,6-tetramethoxy-1,2-dimethylcyclohexene is sourced from PubChem (CID 161166252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).