O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate

C25H40O4S4 — CID 10437094

IUPACO-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate
SMILESCSC(=S)OC1CC23CCCC[C@@H]4OC(C)(C)O[C@@H]4CCCCC2(C1)CC(OC(=S)SC)C3
InChIInChI=1S/C25H40O4S4/c1-23(2)28-19-9-5-7-11-24-13-17(26-21(30)32-3)14-25(24,12-8-6-10-20(19)29-23)16-18(15-24)27-22(31)33-4/h17-20H,5-16H2,1-4H3/t17?,18?,19-,20+,24?,25?
InChIKeyTXBOFUHMJQTMIB-VEDSYVKXSA-N
MW532.86 g/mol
LogP7.27
Rot. Bonds2

About O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate

O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate (PubChem CID 10437094) has the molecular formula C25H40O4S4 and a molecular weight of 532.86 g/mol. Its IUPAC name is O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate
PubChem CID10437094
Molecular FormulaC25H40O4S4
Molecular Weight532.86 g/mol
Exact Mass532.18
IUPAC NameO-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate
SMILESCSC(=S)OC1CC23CCCC[C@@H]4OC(C)(C)O[C@@H]4CCCCC2(C1)CC(OC(=S)SC)C3
InChIInChI=1S/C25H40O4S4/c1-23(2)28-19-9-5-7-11-24-13-17(26-21(30)32-3)14-25(24,12-8-6-10-20(19)29-23)16-18(15-24)27-22(31)33-4/h17-20H,5-16H2,1-4H3/t17?,18?,19-,20+,24?,25?
InChIKeyTXBOFUHMJQTMIB-VEDSYVKXSA-N
XLogP7.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate (CID 10437094) is O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate is CSC(=S)OC1CC23CCCC[C@@H]4OC(C)(C)O[C@@H]4CCCCC2(C1)CC(OC(=S)SC)C3.
What is the InChIKey of O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate?
The InChIKey is TXBOFUHMJQTMIB-VEDSYVKXSA-N. The full InChI is InChI=1S/C25H40O4S4/c1-23(2)28-19-9-5-7-11-24-13-17(26-21(30)32-3)14-25(24,12-8-6-10-20(19)29-23)16-18(15-24)27-22(31)33-4/h17-20H,5-16H2,1-4H3/t17?,18?,19-,20+,24?,25?.
What are the key properties of O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate?
O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate has a molecular weight of 532.86 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(6R,10S)-8,8-dimethyl-20-methylsulfanylcarbothioyloxy-7,9-dioxatetracyclo[13.3.3.01,15.06,10]henicosan-17-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 10437094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).