methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate

C20H20OS2 — CID 92525593

IUPACmethyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate
SMILESCSC(=S)C[C@@H](O)[C@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C20H20OS2/c1-23-19(22)11-18(21)17-10-16-12-6-2-4-8-14(12)20(17)15-9-5-3-7-13(15)16/h2-9,16-18,20-21H,10-11H2,1H3/t16?,17-,18-,20?/m1/s1
InChIKeyHBXQKYHUVCXNNU-SFANZJOMSA-N
MW340.51 g/mol
LogP4.73
Rot. Bonds3

About methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate

methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate (PubChem CID 92525593) has the molecular formula C20H20OS2 and a molecular weight of 340.51 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate
PubChem CID92525593
Molecular FormulaC20H20OS2
Molecular Weight340.51 g/mol
Exact Mass340.10
IUPAC Namemethyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate
SMILESCSC(=S)C[C@@H](O)[C@H]1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C20H20OS2/c1-23-19(22)11-18(21)17-10-16-12-6-2-4-8-14(12)20(17)15-9-5-3-7-13(15)16/h2-9,16-18,20-21H,10-11H2,1H3/t16?,17-,18-,20?/m1/s1
InChIKeyHBXQKYHUVCXNNU-SFANZJOMSA-N
XLogP4.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate with MolForge

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Related Compounds

2-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide
CID 42940509
2-(methylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 119689611
2-(methylamino)-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide;hydrochloride
CID 119689610
N-methyl-1-[(15S,16S)-16-(methylaminomethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanamine
CID 11044549
[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl propanoate
CID 163144385
N-(3,4-dimethylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 3104471
(2R)-2-amino-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)propanamide;hydrochloride
CID 119271324
(15R)-N-(2,4-dimethylphenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1380991
3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
CID 98167724
N-[(2S)-4-oxo-4-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methylamino]butan-2-yl]benzamide
CID 30693866
2-phenyl-N-[(E)-1-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethylideneamino]acetamide
CID 56697504
bis(2-[1,4-dimethyl-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine-1,4-diium-1-yl]ethanol) diiodide
CID 21127154

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate?
The IUPAC name of methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate (CID 92525593) is methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate.
What is the SMILES notation for methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate?
The canonical SMILES for methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate is CSC(=S)C[C@@H](O)[C@H]1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate?
The InChIKey is HBXQKYHUVCXNNU-SFANZJOMSA-N. The full InChI is InChI=1S/C20H20OS2/c1-23-19(22)11-18(21)17-10-16-12-6-2-4-8-14(12)20(17)15-9-5-3-7-13(15)16/h2-9,16-18,20-21H,10-11H2,1H3/t16?,17-,18-,20?/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate?
methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate has a molecular weight of 340.51 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-3-[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]propanedithioate is sourced from PubChem (CID 92525593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).