9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione

C24H45NO6S2 — CID 159273211

IUPAC9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione
SMILESCCOCCOCCSSC(C)(C)CCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC
InChIInChI=1S/C24H45NO6S2/c1-6-30-13-14-31-15-16-32-33-24(2,3)12-11-21(26)9-7-8-10-23(27)25-18-22(29-5)17-20(25)19-28-4/h20,22H,6-19H2,1-5H3/t20-,22+/m1/s1
InChIKeyJWOSDTNVDJKJSX-IRLDBZIGSA-N
MW507.76 g/mol
LogP4.37
Rot. Bonds20

About 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione

9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione (PubChem CID 159273211) has the molecular formula C24H45NO6S2 and a molecular weight of 507.76 g/mol. Its IUPAC name is 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione.

Molecular Properties

Compound Name9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione
PubChem CID159273211
Molecular FormulaC24H45NO6S2
Molecular Weight507.76 g/mol
Exact Mass507.27
IUPAC Name9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione
SMILESCCOCCOCCSSC(C)(C)CCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC
InChIInChI=1S/C24H45NO6S2/c1-6-30-13-14-31-15-16-32-33-24(2,3)12-11-21(26)9-7-8-10-23(27)25-18-22(29-5)17-20(25)19-28-4/h20,22H,6-19H2,1-5H3/t20-,22+/m1/s1
InChIKeyJWOSDTNVDJKJSX-IRLDBZIGSA-N
XLogP4.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.76
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione?
The IUPAC name of 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione (CID 159273211) is 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione.
What is the SMILES notation for 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione?
The canonical SMILES for 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione is CCOCCOCCSSC(C)(C)CCC(=O)CCCCC(=O)N1C[C@@H](OC)C[C@@H]1COC.
What is the InChIKey of 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione?
The InChIKey is JWOSDTNVDJKJSX-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H45NO6S2/c1-6-30-13-14-31-15-16-32-33-24(2,3)12-11-21(26)9-7-8-10-23(27)25-18-22(29-5)17-20(25)19-28-4/h20,22H,6-19H2,1-5H3/t20-,22+/m1/s1.
What are the key properties of 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione?
9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione has a molecular weight of 507.76 g/mol, XLogP of 4.37, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione is sourced from PubChem (CID 159273211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).