1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate

C79H120O30 — CID 91149992

IUPAC1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC(CC)(CCCOC(=O)CCC(CCC(=O)OCCCC(CC)(COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C79H120O30/c1-17-73(49-106-69(96)31-43-75(53(7)80,54(8)81)37-25-63(90)100-19-3,50-107-70(97)32-44-76(55(9)82,56(10)83)38-26-64(91)101-20-4)35-23-47-104-67(94)29-41-79(61(15)88,62(16)89)42-30-68(95)105-48-24-36-74(18-2,51-108-71(98)33-45-77(57(11)84,58(12)85)39-27-65(92)102-21-5)52-109-72(99)34-46-78(59(13)86,60(14)87)40-28-66(93)103-22-6/h17-52H2,1-16H3
InChIKeyUKKWVMHWDYSAIY-UHFFFAOYSA-N
MW1549.80 g/mol
LogP9.48
Rot. Bonds62

About 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate

1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate (PubChem CID 91149992) has the molecular formula C79H120O30 and a molecular weight of 1549.80 g/mol. Its IUPAC name is 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate.

Molecular Properties

Compound Name1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate
PubChem CID91149992
Molecular FormulaC79H120O30
Molecular Weight1549.80 g/mol
Exact Mass1548.79
IUPAC Name1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC(CC)(CCCOC(=O)CCC(CCC(=O)OCCCC(CC)(COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O
InChIInChI=1S/C79H120O30/c1-17-73(49-106-69(96)31-43-75(53(7)80,54(8)81)37-25-63(90)100-19-3,50-107-70(97)32-44-76(55(9)82,56(10)83)38-26-64(91)101-20-4)35-23-47-104-67(94)29-41-79(61(15)88,62(16)89)42-30-68(95)105-48-24-36-74(18-2,51-108-71(98)33-45-77(57(11)84,58(12)85)39-27-65(92)102-21-5)52-109-72(99)34-46-78(59(13)86,60(14)87)40-28-66(93)103-22-6/h17-52H2,1-16H3
InChIKeyUKKWVMHWDYSAIY-UHFFFAOYSA-N
XLogP9.48
TPSA433.70 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds62
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.80
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate with MolForge

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Related Compounds

Hexaethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 13616515
1,1,4,4-Cyclododecanetetrapropanoic acid, 2,3-dioxo-, tetraethyl ester
CID 380912
Tetraethyl pentane-1,3,3,5-tetracarboxylate
CID 226665
Tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate
CID 134899708
3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate
CID 11090374
Triethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 2776076
Di-tert-butyl 4,4-bisethoxycarbonylpimelate
CID 11407385
3-Ethyl 1,5-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 14911861
Diethyl 4,4-diacetylheptane-1,7-dioate
CID 19576827
1-O-[2,2-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]butyl] 7-O-ethyl 4,4-diacetylheptanedioate
CID 21079426
3-{4-Acetyl-4-[2-(ethoxycarbonyl)ethyl]-5-oxohexanoyloxy}-2,2-dimethylpropyl ethyl 4,4-diacetylheptane-1,7-dioate
CID 21079431
4-(Ethoxycarbonyl)-4-(2-methyl-1-oxopropyl)-heptanedioic acid 1,7-dimethyl ester
CID 21079442

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate?
The IUPAC name of 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate (CID 91149992) is 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate.
What is the SMILES notation for 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate?
The canonical SMILES for 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate is CCOC(=O)CCC(CCC(=O)OCC(CC)(CCCOC(=O)CCC(CCC(=O)OCCCC(CC)(COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O.
What is the InChIKey of 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate?
The InChIKey is UKKWVMHWDYSAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H120O30/c1-17-73(49-106-69(96)31-43-75(53(7)80,54(8)81)37-25-63(90)100-19-3,50-107-70(97)32-44-76(55(9)82,56(10)83)38-26-64(91)101-20-4)35-23-47-104-67(94)29-41-79(61(15)88,62(16)89)42-30-68(95)105-48-24-36-74(18-2,51-108-71(98)33-45-77(57(11)84,58(12)85)39-27-65(92)102-21-5)52-109-72(99)34-46-78(59(13)86,60(14)87)40-28-66(93)103-22-6/h17-52H2,1-16H3.
What are the key properties of 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate?
1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate has a molecular weight of 1549.80 g/mol, XLogP of 9.48, 62 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-[4,4-diacetyl-7-[4,4-bis[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]hexoxy]-7-oxoheptanoyl]oxy-2-[(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxymethyl]-2-ethylpentyl] 7-O-ethyl 4,4-diacetylheptanedioate is sourced from PubChem (CID 91149992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).