3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid

C29H38O10 — CID 123711411

IUPAC3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid
SMILESCC(CC(=O)O)CC(C)(C)OC(=O)OC1C2(C(C)C)OC2C2OC23C2(C)CCC4=C(COC4=O)C2CC2OC213
InChIInChI=1S/C29H38O10/c1-13(2)27-20(37-27)21-29(38-21)26(6)8-7-15-16(12-34-22(15)32)17(26)10-18-28(29,36-18)23(27)35-24(33)39-25(4,5)11-14(3)9-19(30)31/h13-14,17-18,20-21,23H,7-12H2,1-6H3,(H,30,31)
InChIKeyGTUHDGSIKCBKIU-UHFFFAOYSA-N
MW546.61 g/mol
LogP3.54
Rot. Bonds7

About 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid

3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid (PubChem CID 123711411) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid
PubChem CID123711411
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid
SMILESCC(CC(=O)O)CC(C)(C)OC(=O)OC1C2(C(C)C)OC2C2OC23C2(C)CCC4=C(COC4=O)C2CC2OC213
InChIInChI=1S/C29H38O10/c1-13(2)27-20(37-27)21-29(38-21)26(6)8-7-15-16(12-34-22(15)32)17(26)10-18-28(29,36-18)23(27)35-24(33)39-25(4,5)11-14(3)9-19(30)31/h13-14,17-18,20-21,23H,7-12H2,1-6H3,(H,30,31)
InChIKeyGTUHDGSIKCBKIU-UHFFFAOYSA-N
XLogP3.54
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid?
The IUPAC name of 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid (CID 123711411) is 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid?
The canonical SMILES for 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid is CC(CC(=O)O)CC(C)(C)OC(=O)OC1C2(C(C)C)OC2C2OC23C2(C)CCC4=C(COC4=O)C2CC2OC213.
What is the InChIKey of 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid?
The InChIKey is GTUHDGSIKCBKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O10/c1-13(2)27-20(37-27)21-29(38-21)26(6)8-7-15-16(12-34-22(15)32)17(26)10-18-28(29,36-18)23(27)35-24(33)39-25(4,5)11-14(3)9-19(30)31/h13-14,17-18,20-21,23H,7-12H2,1-6H3,(H,30,31).
What are the key properties of 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid?
3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid has a molecular weight of 546.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxycarbonyloxy]hexanoic acid is sourced from PubChem (CID 123711411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).