sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol

C20H36OS2 — CID 157284040

IUPACsulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
SMILESC=C1C2CC[C@@H]3C(CC[C@@H]4C(C)(C)CCCC43C)(C2)C1O.S.S
InChIInChI=1S/C20H32O.2H2S/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21;;/h14-17,21H,1,5-12H2,2-4H3;2*1H2/t14?,15-,16+,17?,19?,20?;;/m1../s1
InChIKeyBAAATYAJXBNFGP-DSVNBDCUSA-N
MW356.64 g/mol
LogP5.17
Rot. Bonds

About sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol

sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol (PubChem CID 157284040) has the molecular formula C20H36OS2 and a molecular weight of 356.64 g/mol. Its IUPAC name is sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol.

Molecular Properties

Compound Namesulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
PubChem CID157284040
Molecular FormulaC20H36OS2
Molecular Weight356.64 g/mol
Exact Mass356.22
IUPAC Namesulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
SMILESC=C1C2CC[C@@H]3C(CC[C@@H]4C(C)(C)CCCC43C)(C2)C1O.S.S
InChIInChI=1S/C20H32O.2H2S/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21;;/h14-17,21H,1,5-12H2,2-4H3;2*1H2/t14?,15-,16+,17?,19?,20?;;/m1../s1
InChIKeyBAAATYAJXBNFGP-DSVNBDCUSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol with MolForge

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Related Compounds

(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
(1S,4R,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-16-ol
CID 162975751
(1R,4S,5S,6R,9S,10S,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
CID 170915143
N-[[(1R,5R,9R,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691812
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 26390434
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687

Frequently Asked Questions

What is the IUPAC name of sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol?
The IUPAC name of sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol (CID 157284040) is sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol.
What is the SMILES notation for sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol?
The canonical SMILES for sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol is C=C1C2CC[C@@H]3C(CC[C@@H]4C(C)(C)CCCC43C)(C2)C1O.S.S.
What is the InChIKey of sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol?
The InChIKey is BAAATYAJXBNFGP-DSVNBDCUSA-N. The full InChI is InChI=1S/C20H32O.2H2S/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21;;/h14-17,21H,1,5-12H2,2-4H3;2*1H2/t14?,15-,16+,17?,19?,20?;;/m1../s1.
What are the key properties of sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol?
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol has a molecular weight of 356.64 g/mol, XLogP of 5.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol is sourced from PubChem (CID 157284040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).