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

C37H56O10S2 — CID 89399424

IUPAC2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1C[C@H](C)C=C2C=C[C@H](C)C(CCC3CC(OC(=O)OCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H56O10S2/c1-5-25(3)36(40)47-32-21-24(2)20-27-11-10-26(4)31(35(27)32)13-12-28-22-29(23-34(39)45-28)46-37(41)44-18-16-42-15-17-43-33(38)9-7-6-8-30-14-19-48-49-30/h10-11,20,24-26,28-32,35H,5-9,12-19,21-23H2,1-4H3/t24-,25?,26+,28?,29?,30?,31?,32?,35?/m1/s1
InChIKeyAJCQGDDFEAPTNA-UKRUMFRFSA-N
MW724.98 g/mol
LogP7.63
Rot. Bonds18

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

2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 89399424) has the molecular formula C37H56O10S2 and a molecular weight of 724.98 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID89399424
Molecular FormulaC37H56O10S2
Molecular Weight724.98 g/mol
Exact Mass724.33
IUPAC Name2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCC(C)C(=O)OC1C[C@H](C)C=C2C=C[C@H](C)C(CCC3CC(OC(=O)OCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H56O10S2/c1-5-25(3)36(40)47-32-21-24(2)20-27-11-10-26(4)31(35(27)32)13-12-28-22-29(23-34(39)45-28)46-37(41)44-18-16-42-15-17-43-33(38)9-7-6-8-30-14-19-48-49-30/h10-11,20,24-26,28-32,35H,5-9,12-19,21-23H2,1-4H3/t24-,25?,26+,28?,29?,30?,31?,32?,35?/m1/s1
InChIKeyAJCQGDDFEAPTNA-UKRUMFRFSA-N
XLogP7.63
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.98
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 89399424) is 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is CCC(C)C(=O)OC1C[C@H](C)C=C2C=C[C@H](C)C(CCC3CC(OC(=O)OCCOCCOC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is AJCQGDDFEAPTNA-UKRUMFRFSA-N. The full InChI is InChI=1S/C37H56O10S2/c1-5-25(3)36(40)47-32-21-24(2)20-27-11-10-26(4)31(35(27)32)13-12-28-22-29(23-34(39)45-28)46-37(41)44-18-16-42-15-17-43-33(38)9-7-6-8-30-14-19-48-49-30/h10-11,20,24-26,28-32,35H,5-9,12-19,21-23H2,1-4H3/t24-,25?,26+,28?,29?,30?,31?,32?,35?/m1/s1.
What are the key properties of 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 724.98 g/mol, XLogP of 7.63, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2S,6S)-2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 89399424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).