[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

C16H22O7S2 — CID 25242043

IUPAC[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)OC1O[C@H]([C@H]2CC3(SCCCS3)C(=O)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H22O7S2/c1-8(17)19-13-12-11(22-15(2,3)23-12)10(21-13)9-7-16(14(18)20-9)24-5-4-6-25-16/h9-13H,4-7H2,1-3H3/t9-,10-,11+,12+,13?/m1/s1
InChIKeyONOVFLSXUVIBHG-BWOQGFTMSA-N
MW390.48 g/mol
LogP1.68
Rot. Bonds2

About [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 25242043) has the molecular formula C16H22O7S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID25242043
Molecular FormulaC16H22O7S2
Molecular Weight390.48 g/mol
Exact Mass390.08
IUPAC Name[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)OC1O[C@H]([C@H]2CC3(SCCCS3)C(=O)O2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H22O7S2/c1-8(17)19-13-12-11(22-15(2,3)23-12)10(21-13)9-7-16(14(18)20-9)24-5-4-6-25-16/h9-13H,4-7H2,1-3H3/t9-,10-,11+,12+,13?/m1/s1
InChIKeyONOVFLSXUVIBHG-BWOQGFTMSA-N
XLogP1.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
CID 10833533
ethyl 2-[(3aR,4S,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 21631944
ethyl 2-[(3aR,4S,6R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 21631945
ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 23250115
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
CID 100928127
[(2R,3S,4R,5S,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxythian-2-yl]methyl acetate
CID 100986361
ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate
CID 102166338

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (CID 25242043) is [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)OC1O[C@H]([C@H]2CC3(SCCCS3)C(=O)O2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is ONOVFLSXUVIBHG-BWOQGFTMSA-N. The full InChI is InChI=1S/C16H22O7S2/c1-8(17)19-13-12-11(22-15(2,3)23-12)10(21-13)9-7-16(14(18)20-9)24-5-4-6-25-16/h9-13H,4-7H2,1-3H3/t9-,10-,11+,12+,13?/m1/s1.
What are the key properties of [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 25242043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).