[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate

C22H30O14S — CID 10792756

IUPAC[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(CS[C@@H]3O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](O)[C@H]3O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H30O14S/c1-9(23)29-6-14(31-11(3)25)17-16(28)19-21(34-17)37-8-22(36-19)20(33-13(5)27)18(32-12(4)26)15(35-22)7-30-10(2)24/h14-21,28H,6-8H2,1-5H3/t14-,15-,16+,17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyQQFNUVPKECTWIW-YKGAUDMTSA-N
MW550.54 g/mol
LogP-0.78
Rot. Bonds8

About [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate

[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate (PubChem CID 10792756) has the molecular formula C22H30O14S and a molecular weight of 550.54 g/mol. Its IUPAC name is [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate
PubChem CID10792756
Molecular FormulaC22H30O14S
Molecular Weight550.54 g/mol
Exact Mass550.14
IUPAC Name[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@]2(CS[C@@H]3O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](O)[C@H]3O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H30O14S/c1-9(23)29-6-14(31-11(3)25)17-16(28)19-21(34-17)37-8-22(36-19)20(33-13(5)27)18(32-12(4)26)15(35-22)7-30-10(2)24/h14-21,28H,6-8H2,1-5H3/t14-,15-,16+,17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyQQFNUVPKECTWIW-YKGAUDMTSA-N
XLogP-0.78
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate?
The IUPAC name of [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate (CID 10792756) is [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate.
What is the SMILES notation for [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate?
The canonical SMILES for [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@]2(CS[C@@H]3O[C@H]([C@@H](COC(C)=O)OC(C)=O)[C@H](O)[C@H]3O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate?
The InChIKey is QQFNUVPKECTWIW-YKGAUDMTSA-N. The full InChI is InChI=1S/C22H30O14S/c1-9(23)29-6-14(31-11(3)25)17-16(28)19-21(34-17)37-8-22(36-19)20(33-13(5)27)18(32-12(4)26)15(35-22)7-30-10(2)24/h14-21,28H,6-8H2,1-5H3/t14-,15-,16+,17-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate?
[(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate has a molecular weight of 550.54 g/mol, XLogP of -0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,2'R,3'R,4'S,4aS,6S,7S,7aR)-3',4'-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-7-hydroxyspiro[4a,6,7,7a-tetrahydro-3H-furo[3,2-b][1,4]oxathiine-2,5'-oxolane]-2'-yl]methyl acetate is sourced from PubChem (CID 10792756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).