12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate

C45H72O9S2 — CID 89399450

IUPAC12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1C[C@H](C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCCCCCCCCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C45H72O9S2/c1-5-33(3)44(48)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(47)52-36)53-45(49)51-26-17-13-11-9-7-6-8-10-12-16-25-50-41(46)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3/t32-,33?,34?,36?,37?,38?,39+,40?,43-/m1/s1
InChIKeyBHDLQJQBZUNYSD-QIVDFMGBSA-N
MW821.20 g/mol
LogP11.51
Rot. Bonds25

About 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate

12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 89399450) has the molecular formula C45H72O9S2 and a molecular weight of 821.20 g/mol. Its IUPAC name is 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate
PubChem CID89399450
Molecular FormulaC45H72O9S2
Molecular Weight821.20 g/mol
Exact Mass820.46
IUPAC Name12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1C[C@H](C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCCCCCCCCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C45H72O9S2/c1-5-33(3)44(48)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(47)52-36)53-45(49)51-26-17-13-11-9-7-6-8-10-12-16-25-50-41(46)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3/t32-,33?,34?,36?,37?,38?,39+,40?,43-/m1/s1
InChIKeyBHDLQJQBZUNYSD-QIVDFMGBSA-N
XLogP11.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.20
LogP ≤ 511.51
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 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate (CID 89399450) is 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate is CCC(C)C(=O)OC1C[C@H](C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCCCCCCCCCCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21.
What is the InChIKey of 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is BHDLQJQBZUNYSD-QIVDFMGBSA-N. The full InChI is InChI=1S/C45H72O9S2/c1-5-33(3)44(48)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(47)52-36)53-45(49)51-26-17-13-11-9-7-6-8-10-12-16-25-50-41(46)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3/t32-,33?,34?,36?,37?,38?,39+,40?,43-/m1/s1.
What are the key properties of 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate?
12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 821.20 g/mol, XLogP of 11.51, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[2-[(1S,6S,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxydodecyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 89399450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).