(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol

C21H36O8S2 — CID 11409022

IUPAC(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@]3(OCC[C@@H](CC4(CCCCO)SCCCS4)O3)[C@H]2O1
InChIInChI=1S/C21H36O8S2/c1-19(2)28-17-18(29-19)26-16(15(24)13-23)21(17)25-9-6-14(27-21)12-20(7-3-4-8-22)30-10-5-11-31-20/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17-,18+,21+/m0/s1
InChIKeyCOOBGDWJOAQWJX-ATVBHHLPSA-N
MW480.65 g/mol
LogP1.84
Rot. Bonds8

About (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol

(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol (PubChem CID 11409022) has the molecular formula C21H36O8S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol
PubChem CID11409022
Molecular FormulaC21H36O8S2
Molecular Weight480.65 g/mol
Exact Mass480.19
IUPAC Name(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@]3(OCC[C@@H](CC4(CCCCO)SCCCS4)O3)[C@H]2O1
InChIInChI=1S/C21H36O8S2/c1-19(2)28-17-18(29-19)26-16(15(24)13-23)21(17)25-9-6-14(27-21)12-20(7-3-4-8-22)30-10-5-11-31-20/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17-,18+,21+/m0/s1
InChIKeyCOOBGDWJOAQWJX-ATVBHHLPSA-N
XLogP1.84
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol (CID 11409022) is (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@]3(OCC[C@@H](CC4(CCCCO)SCCCS4)O3)[C@H]2O1.
What is the InChIKey of (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol?
The InChIKey is COOBGDWJOAQWJX-ATVBHHLPSA-N. The full InChI is InChI=1S/C21H36O8S2/c1-19(2)28-17-18(29-19)26-16(15(24)13-23)21(17)25-9-6-14(27-21)12-20(7-3-4-8-22)30-10-5-11-31-20/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17-,18+,21+/m0/s1.
What are the key properties of (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol?
(1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol has a molecular weight of 480.65 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3'aR,4S,5'R,6'aS)-4-[[2-(4-hydroxybutyl)-1,3-dithian-2-yl]methyl]-2',2'-dimethylspiro[1,3-dioxane-2,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethane-1,2-diol is sourced from PubChem (CID 11409022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).