[(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate

C10H16O5S — CID 56958323

IUPAC[(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)O[C@H]1CSC2(O)COC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O5S/c1-6(11)14-7-4-16-10(12)5-13-9(2,3)15-8(7)10/h7-8,12H,4-5H2,1-3H3/t7-,8-,10?/m0/s1
InChIKeyONEPNDFPPNHCJI-JIBHNJPVSA-N
MW248.30 g/mol
LogP0.50
Rot. Bonds1

About [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate

[(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 56958323) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID56958323
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)O[C@H]1CSC2(O)COC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O5S/c1-6(11)14-7-4-16-10(12)5-13-9(2,3)15-8(7)10/h7-8,12H,4-5H2,1-3H3/t7-,8-,10?/m0/s1
InChIKeyONEPNDFPPNHCJI-JIBHNJPVSA-N
XLogP0.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate with MolForge

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Related Compounds

[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
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CID 45050308
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
CID 101100292
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
CID 16735502
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3aS,4R,5S,7R,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] acetate
CID 169294456
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
CID 74037994
(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one
CID 25099103

Frequently Asked Questions

What is the IUPAC name of [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate (CID 56958323) is [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate is CC(=O)O[C@H]1CSC2(O)COC(C)(C)O[C@@H]12.
What is the InChIKey of [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is ONEPNDFPPNHCJI-JIBHNJPVSA-N. The full InChI is InChI=1S/C10H16O5S/c1-6(11)14-7-4-16-10(12)5-13-9(2,3)15-8(7)10/h7-8,12H,4-5H2,1-3H3/t7-,8-,10?/m0/s1.
What are the key properties of [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate?
[(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 248.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,7aS)-4a-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydrothieno[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 56958323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).