6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane

C22H35NO5S2 — CID 143686040

IUPAC6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane
SMILESC=CC(COC1OC(CO)C(C)C(OC)C1O)SSc1ccccn1.CC1CCC1
InChIInChI=1S/C17H25NO5S2.C5H10/c1-4-12(24-25-14-7-5-6-8-18-14)10-22-17-15(20)16(21-3)11(2)13(9-19)23-17;1-5-3-2-4-5/h4-8,11-13,15-17,19-20H,1,9-10H2,2-3H3;5H,2-4H2,1H3
InChIKeySZBAJGJZZDMBKU-UHFFFAOYSA-N
MW457.66 g/mol
LogP3.93
Rot. Bonds9

About 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane

6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane (PubChem CID 143686040) has the molecular formula C22H35NO5S2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane
PubChem CID143686040
Molecular FormulaC22H35NO5S2
Molecular Weight457.66 g/mol
Exact Mass457.20
IUPAC Name6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane
SMILESC=CC(COC1OC(CO)C(C)C(OC)C1O)SSc1ccccn1.CC1CCC1
InChIInChI=1S/C17H25NO5S2.C5H10/c1-4-12(24-25-14-7-5-6-8-18-14)10-22-17-15(20)16(21-3)11(2)13(9-19)23-17;1-5-3-2-4-5/h4-8,11-13,15-17,19-20H,1,9-10H2,2-3H3;5H,2-4H2,1H3
InChIKeySZBAJGJZZDMBKU-UHFFFAOYSA-N
XLogP3.93
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane?
The IUPAC name of 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane (CID 143686040) is 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane.
What is the SMILES notation for 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane?
The canonical SMILES for 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane is C=CC(COC1OC(CO)C(C)C(OC)C1O)SSc1ccccn1.CC1CCC1.
What is the InChIKey of 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane?
The InChIKey is SZBAJGJZZDMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S2.C5H10/c1-4-12(24-25-14-7-5-6-8-18-14)10-22-17-15(20)16(21-3)11(2)13(9-19)23-17;1-5-3-2-4-5/h4-8,11-13,15-17,19-20H,1,9-10H2,2-3H3;5H,2-4H2,1H3.
What are the key properties of 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane?
6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane has a molecular weight of 457.66 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-methoxy-5-methyl-2-[2-(pyridin-2-yldisulfanyl)but-3-enoxy]oxan-3-ol;methylcyclobutane is sourced from PubChem (CID 143686040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).