[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate

C21H32O10S2 — CID 10791759

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@@H](C)C2(C)SCCS2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H32O10S2/c1-11(21(6)32-7-8-33-21)9-27-20-19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)16(31-20)10-26-12(2)22/h11,16-20H,7-10H2,1-6H3/t11-,16-,17-,18+,19-,20+/m1/s1
InChIKeyIYMHLZUESJUIPV-YKWZBALSSA-N
MW508.61 g/mol
LogP1.92
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate (PubChem CID 10791759) has the molecular formula C21H32O10S2 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate
PubChem CID10791759
Molecular FormulaC21H32O10S2
Molecular Weight508.61 g/mol
Exact Mass508.14
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@@H](C)C2(C)SCCS2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H32O10S2/c1-11(21(6)32-7-8-33-21)9-27-20-19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)16(31-20)10-26-12(2)22/h11,16-20H,7-10H2,1-6H3/t11-,16-,17-,18+,19-,20+/m1/s1
InChIKeyIYMHLZUESJUIPV-YKWZBALSSA-N
XLogP1.92
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate
CID 67938140
(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 23584088
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate
CID 162905523
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate (CID 10791759) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC[C@@H](C)C2(C)SCCS2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate?
The InChIKey is IYMHLZUESJUIPV-YKWZBALSSA-N. The full InChI is InChI=1S/C21H32O10S2/c1-11(21(6)32-7-8-33-21)9-27-20-19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)16(31-20)10-26-12(2)22/h11,16-20H,7-10H2,1-6H3/t11-,16-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 508.61 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).