1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate

C24H40O8S2 — CID 134216516

IUPAC1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate
SMILESCSCCOC(=O)OC(C)OCC12CC3CC(C1)CC(COC(C)OC(=O)OCCSC)(C3)C2
InChIInChI=1S/C24H40O8S2/c1-17(31-21(25)27-5-7-33-3)29-15-23-10-19-9-20(11-23)13-24(12-19,14-23)16-30-18(2)32-22(26)28-6-8-34-4/h17-20H,5-16H2,1-4H3
InChIKeyLSGUPPGDMVUXNA-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.33
Rot. Bonds14

About 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate

1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate (PubChem CID 134216516) has the molecular formula C24H40O8S2 and a molecular weight of 520.71 g/mol. Its IUPAC name is 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate.

Molecular Properties

Compound Name1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate
PubChem CID134216516
Molecular FormulaC24H40O8S2
Molecular Weight520.71 g/mol
Exact Mass520.22
IUPAC Name1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate
SMILESCSCCOC(=O)OC(C)OCC12CC3CC(C1)CC(COC(C)OC(=O)OCCSC)(C3)C2
InChIInChI=1S/C24H40O8S2/c1-17(31-21(25)27-5-7-33-3)29-15-23-10-19-9-20(11-23)13-24(12-19,14-23)16-30-18(2)32-22(26)28-6-8-34-4/h17-20H,5-16H2,1-4H3
InChIKeyLSGUPPGDMVUXNA-UHFFFAOYSA-N
XLogP5.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate?
The IUPAC name of 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate (CID 134216516) is 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate.
What is the SMILES notation for 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate?
The canonical SMILES for 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate is CSCCOC(=O)OC(C)OCC12CC3CC(C1)CC(COC(C)OC(=O)OCCSC)(C3)C2.
What is the InChIKey of 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate?
The InChIKey is LSGUPPGDMVUXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O8S2/c1-17(31-21(25)27-5-7-33-3)29-15-23-10-19-9-20(11-23)13-24(12-19,14-23)16-30-18(2)32-22(26)28-6-8-34-4/h17-20H,5-16H2,1-4H3.
What are the key properties of 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate?
1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate has a molecular weight of 520.71 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(2-methylsulfanylethoxycarbonyloxy)ethoxymethyl]-1-adamantyl]methoxy]ethyl 2-methylsulfanylethyl carbonate is sourced from PubChem (CID 134216516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).