[(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C42H66O12S2 — CID 89399391

IUPAC[(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1CC(C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C42H66O12S2/c1-6-42(4,5)40(45)54-36-26-29(2)25-31-12-11-30(3)35(39(31)36)14-13-32-27-33(28-38(44)52-32)53-41(46)51-23-21-49-19-17-47-16-18-48-20-22-50-37(43)10-8-7-9-34-15-24-55-56-34/h11-12,25,29-30,32-36,39H,6-10,13-24,26-28H2,1-5H3/t29?,30?,32?,33?,34?,35-,36+,39+/m0/s1
InChIKeyBTMHGHSYRLBQLI-FIVJSANLSA-N
MW827.11 g/mol
LogP8.05
Rot. Bonds24

About [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 89399391) has the molecular formula C42H66O12S2 and a molecular weight of 827.11 g/mol. Its IUPAC name is [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID89399391
Molecular FormulaC42H66O12S2
Molecular Weight827.11 g/mol
Exact Mass826.40
IUPAC Name[(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@@H]1CC(C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C42H66O12S2/c1-6-42(4,5)40(45)54-36-26-29(2)25-31-12-11-30(3)35(39(31)36)14-13-32-27-33(28-38(44)52-32)53-41(46)51-23-21-49-19-17-47-16-18-48-20-22-50-37(43)10-8-7-9-34-15-24-55-56-34/h11-12,25,29-30,32-36,39H,6-10,13-24,26-28H2,1-5H3/t29?,30?,32?,33?,34?,35-,36+,39+/m0/s1
InChIKeyBTMHGHSYRLBQLI-FIVJSANLSA-N
XLogP8.05
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.11
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 89399391) is [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@@H]1CC(C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21.
What is the InChIKey of [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is BTMHGHSYRLBQLI-FIVJSANLSA-N. The full InChI is InChI=1S/C42H66O12S2/c1-6-42(4,5)40(45)54-36-26-29(2)25-31-12-11-30(3)35(39(31)36)14-13-32-27-33(28-38(44)52-32)53-41(46)51-23-21-49-19-17-47-16-18-48-20-22-50-37(43)10-8-7-9-34-15-24-55-56-34/h11-12,25,29-30,32-36,39H,6-10,13-24,26-28H2,1-5H3/t29?,30?,32?,33?,34?,35-,36+,39+/m0/s1.
What are the key properties of [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 827.11 g/mol, XLogP of 8.05, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89399391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).