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

C45H72O14S2 — CID 89399421

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=C[C@H](C)C(CCC3CC(OC(=O)OCCOCCOCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C45H72O14S2/c1-5-33(3)44(48)59-40-29-32(2)28-35-11-10-34(4)39(43(35)40)13-12-36-30-37(31-42(47)57-36)58-45(49)56-26-24-54-22-20-52-18-16-50-15-17-51-19-21-53-23-25-55-41(46)9-7-6-8-38-14-27-60-61-38/h10-11,28,32-34,36-40,43H,5-9,12-27,29-31H2,1-4H3/t32?,33?,34-,36?,37?,38?,39?,40?,43?/m0/s1
InChIKeyYBESJTCSJNHSBP-RNIFADLWSA-N
MW901.19 g/mol
LogP7.70
Rot. Bonds30

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

2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 89399421) has the molecular formula C45H72O14S2 and a molecular weight of 901.19 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID89399421
Molecular FormulaC45H72O14S2
Molecular Weight901.19 g/mol
Exact Mass900.44
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=C[C@H](C)C(CCC3CC(OC(=O)OCCOCCOCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C45H72O14S2/c1-5-33(3)44(48)59-40-29-32(2)28-35-11-10-34(4)39(43(35)40)13-12-36-30-37(31-42(47)57-36)58-45(49)56-26-24-54-22-20-52-18-16-50-15-17-51-19-21-53-23-25-55-41(46)9-7-6-8-38-14-27-60-61-38/h10-11,28,32-34,36-40,43H,5-9,12-27,29-31H2,1-4H3/t32?,33?,34-,36?,37?,38?,39?,40?,43?/m0/s1
InChIKeyYBESJTCSJNHSBP-RNIFADLWSA-N
XLogP7.70
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.19
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]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-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 89399421) is 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CCC(C)C(=O)OC1CC(C)C=C2C=C[C@H](C)C(CCC3CC(OC(=O)OCCOCCOCCOCCOCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is YBESJTCSJNHSBP-RNIFADLWSA-N. The full InChI is InChI=1S/C45H72O14S2/c1-5-33(3)44(48)59-40-29-32(2)28-35-11-10-34(4)39(43(35)40)13-12-36-30-37(31-42(47)57-36)58-45(49)56-26-24-54-22-20-52-18-16-50-15-17-51-19-21-53-23-25-55-41(46)9-7-6-8-38-14-27-60-61-38/h10-11,28,32-34,36-40,43H,5-9,12-27,29-31H2,1-4H3/t32?,33?,34-,36?,37?,38?,39?,40?,43?/m0/s1.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 901.19 g/mol, XLogP of 7.70, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 89399421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).