[12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C41H66O12 — CID 74817972

IUPAC[12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C
InChIInChI=1S/C41H66O12/c1-22(2)36(50-35(46)16-13-30-27(7)39(47)51-40(30)48)38(49-10)33(45)21-32(44)28(8)31(43)14-11-25(5)37-26(6)18-20-41(53-37)19-17-24(4)34(52-41)15-12-23(3)29(9)42/h22-26,28,31,33-34,36-38,43,45H,11-21H2,1-10H3
InChIKeyAMFQLUYJIGWDCU-UHFFFAOYSA-N
MW750.97 g/mol
LogP5.81
Rot. Bonds20

About [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

[12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 74817972) has the molecular formula C41H66O12 and a molecular weight of 750.97 g/mol. Its IUPAC name is [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name[12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID74817972
Molecular FormulaC41H66O12
Molecular Weight750.97 g/mol
Exact Mass750.46
IUPAC Name[12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCOC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C
InChIInChI=1S/C41H66O12/c1-22(2)36(50-35(46)16-13-30-27(7)39(47)51-40(30)48)38(49-10)33(45)21-32(44)28(8)31(43)14-11-25(5)37-26(6)18-20-41(53-37)19-17-24(4)34(52-41)15-12-23(3)29(9)42/h22-26,28,31,33-34,36-38,43,45H,11-21H2,1-10H3
InChIKeyAMFQLUYJIGWDCU-UHFFFAOYSA-N
XLogP5.81
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.97
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 74817972) is [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is COC(C(O)CC(=O)C(C)C(O)CCC(C)C1OC2(CCC(C)C(CCC(C)C(C)=O)O2)CCC1C)C(OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C.
What is the InChIKey of [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is AMFQLUYJIGWDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O12/c1-22(2)36(50-35(46)16-13-30-27(7)39(47)51-40(30)48)38(49-10)33(45)21-32(44)28(8)31(43)14-11-25(5)37-26(6)18-20-41(53-37)19-17-24(4)34(52-41)15-12-23(3)29(9)42/h22-26,28,31,33-34,36-38,43,45H,11-21H2,1-10H3.
What are the key properties of [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
[12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 750.97 g/mol, XLogP of 5.81, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 74817972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).