(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one

C12H18O6S2 — CID 177432516

IUPAC(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
SMILESCCCSS[C@H]1O[C@]23OC[C@H](O)[C@H]2OC(=O)[C@]3(O)[C@H]1C
InChIInChI=1S/C12H18O6S2/c1-3-4-19-20-9-6(2)11(15)10(14)17-8-7(13)5-16-12(8,11)18-9/h6-9,13,15H,3-5H2,1-2H3/t6-,7-,8+,9+,11+,12+/m0/s1
InChIKeyUSSAFJYCTPPQHB-YWTHNDQWSA-N
MW322.40 g/mol
LogP0.51
Rot. Bonds4

About (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one

(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one (PubChem CID 177432516) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
PubChem CID177432516
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one
SMILESCCCSS[C@H]1O[C@]23OC[C@H](O)[C@H]2OC(=O)[C@]3(O)[C@H]1C
InChIInChI=1S/C12H18O6S2/c1-3-4-19-20-9-6(2)11(15)10(14)17-8-7(13)5-16-12(8,11)18-9/h6-9,13,15H,3-5H2,1-2H3/t6-,7-,8+,9+,11+,12+/m0/s1
InChIKeyUSSAFJYCTPPQHB-YWTHNDQWSA-N
XLogP0.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
The IUPAC name of (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one (CID 177432516) is (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
The canonical SMILES for (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one is CCCSS[C@H]1O[C@]23OC[C@H](O)[C@H]2OC(=O)[C@]3(O)[C@H]1C.
What is the InChIKey of (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
The InChIKey is USSAFJYCTPPQHB-YWTHNDQWSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-3-4-19-20-9-6(2)11(15)10(14)17-8-7(13)5-16-12(8,11)18-9/h6-9,13,15H,3-5H2,1-2H3/t6-,7-,8+,9+,11+,12+/m0/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one?
(1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one has a molecular weight of 322.40 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R)-4,8-dihydroxy-9-methyl-10-(propyldisulfanyl)-2,6,11-trioxatricyclo[6.3.0.01,5]undecan-7-one is sourced from PubChem (CID 177432516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).