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

C41H64O12S2 — CID 89399423

IUPAC2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C41H64O12S2/c1-5-29(3)40(44)53-36-25-28(2)24-31-11-10-30(4)35(39(31)36)13-12-32-26-33(27-38(43)51-32)52-41(45)50-22-20-48-18-16-46-15-17-47-19-21-49-37(42)9-7-6-8-34-14-23-54-55-34/h10-11,24,28-30,32-36,39H,5-9,12-23,25-27H2,1-4H3/t28-,29?,30?,32?,33?,34?,35+,36-,39-/m1/s1
InChIKeyDHZGQYLMKNBKNJ-TVTRMBKASA-N
MW813.08 g/mol
LogP7.66
Rot. Bonds24

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

2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 89399423) has the molecular formula C41H64O12S2 and a molecular weight of 813.08 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID89399423
Molecular FormulaC41H64O12S2
Molecular Weight813.08 g/mol
Exact Mass812.38
IUPAC Name2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C41H64O12S2/c1-5-29(3)40(44)53-36-25-28(2)24-31-11-10-30(4)35(39(31)36)13-12-32-26-33(27-38(43)51-32)52-41(45)50-22-20-48-18-16-46-15-17-47-19-21-49-37(42)9-7-6-8-34-14-23-54-55-34/h10-11,24,28-30,32-36,39H,5-9,12-23,25-27H2,1-4H3/t28-,29?,30?,32?,33?,34?,35+,36-,39-/m1/s1
InChIKeyDHZGQYLMKNBKNJ-TVTRMBKASA-N
XLogP7.66
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 57.66
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 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 89399423) is 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CCC(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=CC(C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is DHZGQYLMKNBKNJ-TVTRMBKASA-N. The full InChI is InChI=1S/C41H64O12S2/c1-5-29(3)40(44)53-36-25-28(2)24-31-11-10-30(4)35(39(31)36)13-12-32-26-33(27-38(43)51-32)52-41(45)50-22-20-48-18-16-46-15-17-47-19-21-49-37(42)9-7-6-8-34-14-23-54-55-34/h10-11,24,28-30,32-36,39H,5-9,12-23,25-27H2,1-4H3/t28-,29?,30?,32?,33?,34?,35+,36-,39-/m1/s1.
What are the key properties of 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 813.08 g/mol, XLogP of 7.66, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[(1S,6S,8R,8aS)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 89399423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).