ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

C30H48O7 — CID 145181452

IUPACethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESC=C(C)CCCCC(=O)/C=C/CC1OC2CCC(CC(=O)OC)OC2C2OC3(CCCCC3)OC12.CC
InChIInChI=1S/C28H42O7.C2H6/c1-19(2)10-5-6-11-20(29)12-9-13-22-26-27(35-28(34-26)16-7-4-8-17-28)25-23(33-22)15-14-21(32-25)18-24(30)31-3;1-2/h9,12,21-23,25-27H,1,4-8,10-11,13-18H2,2-3H3;1-2H3/b12-9+;
InChIKeyGJAFZCUKEMROLD-NBYYMMLRSA-N
MW520.71 g/mol
LogP5.99
Rot. Bonds10

About ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 145181452) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID145181452
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Nameethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESC=C(C)CCCCC(=O)/C=C/CC1OC2CCC(CC(=O)OC)OC2C2OC3(CCCCC3)OC12.CC
InChIInChI=1S/C28H42O7.C2H6/c1-19(2)10-5-6-11-20(29)12-9-13-22-26-27(35-28(34-26)16-7-4-8-17-28)25-23(33-22)15-14-21(32-25)18-24(30)31-3;1-2/h9,12,21-23,25-27H,1,4-8,10-11,13-18H2,2-3H3;1-2H3/b12-9+;
InChIKeyGJAFZCUKEMROLD-NBYYMMLRSA-N
XLogP5.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 145181452) is ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is C=C(C)CCCCC(=O)/C=C/CC1OC2CCC(CC(=O)OC)OC2C2OC3(CCCCC3)OC12.CC.
What is the InChIKey of ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is GJAFZCUKEMROLD-NBYYMMLRSA-N. The full InChI is InChI=1S/C28H42O7.C2H6/c1-19(2)10-5-6-11-20(29)12-9-13-22-26-27(35-28(34-26)16-7-4-8-17-28)25-23(33-22)15-14-21(32-25)18-24(30)31-3;1-2/h9,12,21-23,25-27H,1,4-8,10-11,13-18H2,2-3H3;1-2H3/b12-9+;.
What are the key properties of ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 520.71 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 145181452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).