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

C37H56O9S2 — CID 71511217

IUPAC4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H56O9S2/c1-5-25(3)36(40)46-32-21-24(2)20-27-13-12-26(4)31(35(27)32)15-14-28-22-29(23-34(39)44-28)45-37(41)43-18-9-8-17-42-33(38)11-7-6-10-30-16-19-47-48-30/h12-13,20,24-26,28-32,35H,5-11,14-19,21-23H2,1-4H3
InChIKeyYSMHSLGUNBNSGT-UHFFFAOYSA-N
MW708.98 g/mol
LogP8.39
Rot. Bonds17

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

4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 71511217) has the molecular formula C37H56O9S2 and a molecular weight of 708.98 g/mol. Its IUPAC name is 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate
PubChem CID71511217
Molecular FormulaC37H56O9S2
Molecular Weight708.98 g/mol
Exact Mass708.34
IUPAC Name4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H56O9S2/c1-5-25(3)36(40)46-32-21-24(2)20-27-13-12-26(4)31(35(27)32)15-14-28-22-29(23-34(39)44-28)45-37(41)43-18-9-8-17-42-33(38)11-7-6-10-30-16-19-47-48-30/h12-13,20,24-26,28-32,35H,5-11,14-19,21-23H2,1-4H3
InChIKeyYSMHSLGUNBNSGT-UHFFFAOYSA-N
XLogP8.39
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.98
LogP ≤ 58.39
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 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 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 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate (CID 71511217) is 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is YSMHSLGUNBNSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O9S2/c1-5-25(3)36(40)46-32-21-24(2)20-27-13-12-26(4)31(35(27)32)15-14-28-22-29(23-34(39)44-28)45-37(41)43-18-9-8-17-42-33(38)11-7-6-10-30-16-19-47-48-30/h12-13,20,24-26,28-32,35H,5-11,14-19,21-23H2,1-4H3.
What are the key properties of 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate?
4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 708.98 g/mol, XLogP of 8.39, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxybutyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 71511217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).