[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C46H74O8S2 — CID 159273072

IUPAC[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCCCCCCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C46H74O8S2/c1-5-34(3)45(49)54-42-30-33(2)29-36-23-22-35(4)41(44(36)42)25-24-38-31-39(32-43(48)52-38)53-46(50)51-27-18-14-12-10-8-6-7-9-11-13-15-19-37(47)20-16-17-21-40-26-28-55-56-40/h22-23,29,33-35,38-42,44H,5-21,24-28,30-32H2,1-4H3
InChIKeyDNIUOOUORMDQKR-UHFFFAOYSA-N
MW819.22 g/mol
LogP12.32
Rot. Bonds26

About [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 159273072) has the molecular formula C46H74O8S2 and a molecular weight of 819.22 g/mol. Its IUPAC name is [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID159273072
Molecular FormulaC46H74O8S2
Molecular Weight819.22 g/mol
Exact Mass818.48
IUPAC Name[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCCCCCCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C46H74O8S2/c1-5-34(3)45(49)54-42-30-33(2)29-36-23-22-35(4)41(44(36)42)25-24-38-31-39(32-43(48)52-38)53-46(50)51-27-18-14-12-10-8-6-7-9-11-13-15-19-37(47)20-16-17-21-40-26-28-55-56-40/h22-23,29,33-35,38-42,44H,5-21,24-28,30-32H2,1-4H3
InChIKeyDNIUOOUORMDQKR-UHFFFAOYSA-N
XLogP12.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.22
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 159273072) is [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)OCCCCCCCCCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is DNIUOOUORMDQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O8S2/c1-5-34(3)45(49)54-42-30-33(2)29-36-23-22-35(4)41(44(36)42)25-24-38-31-39(32-43(48)52-38)53-46(50)51-27-18-14-12-10-8-6-7-9-11-13-15-19-37(47)20-16-17-21-40-26-28-55-56-40/h22-23,29,33-35,38-42,44H,5-21,24-28,30-32H2,1-4H3.
What are the key properties of [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 819.22 g/mol, XLogP of 12.32, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 159273072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).