6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate

C39H60O9S2 — CID 71511216

IUPAC6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C39H60O9S2/c1-5-27(3)38(42)48-34-23-26(2)22-29-15-14-28(4)33(37(29)34)17-16-30-24-31(25-36(41)46-30)47-39(43)45-20-11-7-6-10-19-44-35(40)13-9-8-12-32-18-21-49-50-32/h14-15,22,26-28,30-34,37H,5-13,16-21,23-25H2,1-4H3
InChIKeyHUFLVGXEOWGPKI-UHFFFAOYSA-N
MW737.03 g/mol
LogP9.17
Rot. Bonds19

About 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate

6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 71511216) has the molecular formula C39H60O9S2 and a molecular weight of 737.03 g/mol. Its IUPAC name is 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate
PubChem CID71511216
Molecular FormulaC39H60O9S2
Molecular Weight737.03 g/mol
Exact Mass736.37
IUPAC Name6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C39H60O9S2/c1-5-27(3)38(42)48-34-23-26(2)22-29-15-14-28(4)33(37(29)34)17-16-30-24-31(25-36(41)46-30)47-39(43)45-20-11-7-6-10-19-44-35(40)13-9-8-12-32-18-21-49-50-32/h14-15,22,26-28,30-34,37H,5-13,16-21,23-25H2,1-4H3
InChIKeyHUFLVGXEOWGPKI-UHFFFAOYSA-N
XLogP9.17
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate (CID 71511216) is 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is HUFLVGXEOWGPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O9S2/c1-5-27(3)38(42)48-34-23-26(2)22-29-15-14-28(4)33(37(29)34)17-16-30-24-31(25-36(41)46-30)47-39(43)45-20-11-7-6-10-19-44-35(40)13-9-8-12-32-18-21-49-50-32/h14-15,22,26-28,30-34,37H,5-13,16-21,23-25H2,1-4H3.
What are the key properties of 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate?
6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 737.03 g/mol, XLogP of 9.17, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyhexyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 71511216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).