trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol

C25H48O3S — CID 71218759

IUPACtrans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol
SMILESCOC1CC[C@H](C)C(O)C[C@@H](C)CCCCCCCC([C@@H](C)CC2CCCS2)O1
InChIInChI=1S/C25H48O3S/c1-19-11-8-6-5-7-9-13-24(21(3)18-22-12-10-16-29-22)28-25(27-4)15-14-20(2)23(26)17-19/h19-26H,5-18H2,1-4H3/t19-,20-,21-,22?,23?,24?,25?/m0/s1
InChIKeyLQXYKPMBTRHTPB-VZQWKHIASA-N
MW428.72 g/mol
LogP6.81
Rot. Bonds4

About trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol

trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol (PubChem CID 71218759) has the molecular formula C25H48O3S and a molecular weight of 428.72 g/mol. Its IUPAC name is trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol.

Molecular Properties

Compound Nametrans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol
PubChem CID71218759
Molecular FormulaC25H48O3S
Molecular Weight428.72 g/mol
Exact Mass428.33
IUPAC Nametrans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol
SMILESCOC1CC[C@H](C)C(O)C[C@@H](C)CCCCCCCC([C@@H](C)CC2CCCS2)O1
InChIInChI=1S/C25H48O3S/c1-19-11-8-6-5-7-9-13-24(21(3)18-22-12-10-16-29-22)28-25(27-4)15-14-20(2)23(26)17-19/h19-26H,5-18H2,1-4H3/t19-,20-,21-,22?,23?,24?,25?/m0/s1
InChIKeyLQXYKPMBTRHTPB-VZQWKHIASA-N
XLogP6.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol?
The IUPAC name of trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol (CID 71218759) is trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol.
What is the SMILES notation for trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol?
The canonical SMILES for trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol is COC1CC[C@H](C)C(O)C[C@@H](C)CCCCCCCC([C@@H](C)CC2CCCS2)O1.
What is the InChIKey of trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol?
The InChIKey is LQXYKPMBTRHTPB-VZQWKHIASA-N. The full InChI is InChI=1S/C25H48O3S/c1-19-11-8-6-5-7-9-13-24(21(3)18-22-12-10-16-29-22)28-25(27-4)15-14-20(2)23(26)17-19/h19-26H,5-18H2,1-4H3/t19-,20-,21-,22?,23?,24?,25?/m0/s1.
What are the key properties of trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol?
trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol has a molecular weight of 428.72 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol is sourced from PubChem (CID 71218759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).