(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol

C30H52OS — CID 155453568

IUPAC(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
SMILESCCCCCC1(C)CCCCCCC[C@@](C)(CCCC)c2cc(C(C)(C)C)cc(c2O)S1
InChIInChI=1S/C30H52OS/c1-8-10-15-20-30(7)21-17-14-12-13-16-19-29(6,18-11-9-2)25-22-24(28(3,4)5)23-26(32-30)27(25)31/h22-23,31H,8-21H2,1-7H3/t29-,30?/m1/s1
InChIKeyYLNPCVFBNZZBJX-IDCGIGBZSA-N
MW460.81 g/mol
LogP10.31
Rot. Bonds7

About (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol

(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol (PubChem CID 155453568) has the molecular formula C30H52OS and a molecular weight of 460.81 g/mol. Its IUPAC name is (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol.

Molecular Properties

Compound Name(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
PubChem CID155453568
Molecular FormulaC30H52OS
Molecular Weight460.81 g/mol
Exact Mass460.37
IUPAC Name(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
SMILESCCCCCC1(C)CCCCCCC[C@@](C)(CCCC)c2cc(C(C)(C)C)cc(c2O)S1
InChIInChI=1S/C30H52OS/c1-8-10-15-20-30(7)21-17-14-12-13-16-19-29(6,18-11-9-2)25-22-24(28(3,4)5)23-26(32-30)27(25)31/h22-23,31H,8-21H2,1-7H3/t29-,30?/m1/s1
InChIKeyYLNPCVFBNZZBJX-IDCGIGBZSA-N
XLogP10.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol?
The IUPAC name of (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol (CID 155453568) is (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol.
What is the SMILES notation for (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol?
The canonical SMILES for (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol is CCCCCC1(C)CCCCCCC[C@@](C)(CCCC)c2cc(C(C)(C)C)cc(c2O)S1.
What is the InChIKey of (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol?
The InChIKey is YLNPCVFBNZZBJX-IDCGIGBZSA-N. The full InChI is InChI=1S/C30H52OS/c1-8-10-15-20-30(7)21-17-14-12-13-16-19-29(6,18-11-9-2)25-22-24(28(3,4)5)23-26(32-30)27(25)31/h22-23,31H,8-21H2,1-7H3/t29-,30?/m1/s1.
What are the key properties of (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol?
(11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol has a molecular weight of 460.81 g/mol, XLogP of 10.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-butyl-14-tert-butyl-3,11-dimethyl-3-pentyl-2-thiabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol is sourced from PubChem (CID 155453568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).