[2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C16H26O5S2 — CID 583600

IUPAC[2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)OC1C(CC2(C)SCCCS2)OCC2OC(C)(C)OC21
InChIInChI=1S/C16H26O5S2/c1-10(17)19-13-11(8-16(4)22-6-5-7-23-16)18-9-12-14(13)21-15(2,3)20-12/h11-14H,5-9H2,1-4H3
InChIKeyOFSIIWFVDWNRBU-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.81
Rot. Bonds3

About [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 583600) has the molecular formula C16H26O5S2 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID583600
Molecular FormulaC16H26O5S2
Molecular Weight362.51 g/mol
Exact Mass362.12
IUPAC Name[2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)OC1C(CC2(C)SCCCS2)OCC2OC(C)(C)OC21
InChIInChI=1S/C16H26O5S2/c1-10(17)19-13-11(8-16(4)22-6-5-7-23-16)18-9-12-14(13)21-15(2,3)20-12/h11-14H,5-9H2,1-4H3
InChIKeyOFSIIWFVDWNRBU-UHFFFAOYSA-N
XLogP2.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
CID 135030978
[(4S,7S)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135038516
Acetate, (3,5-di(acetyloxy)-2-[(2-methyl-1,3-dithian-2-yl)methyl]tetrahydro-2H-4-pyranyl) ester
CID 583601
2beta,6beta-Adamantanebis(methanesulfonate)
CID 583625
[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
CID 10073140
[(4R,5R)-4-[(4S,5R)-5-[(S)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
CID 10412131
[(3aR,4S,6S,7S,7aR)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 10661186
[(3aR,4S,6R,7S,7aR)-2-ethoxy-6-ethylsulfanyl-2,4-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 11427195
[(3aR,4S,6R,7S,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 11644981
(3'aR,4'R,7'aR)-4'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 11793021
[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-propan-2-ylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 16757203

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 583600) is [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CC(=O)OC1C(CC2(C)SCCCS2)OCC2OC(C)(C)OC21.
What is the InChIKey of [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is OFSIIWFVDWNRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5S2/c1-10(17)19-13-11(8-16(4)22-6-5-7-23-16)18-9-12-14(13)21-15(2,3)20-12/h11-14H,5-9H2,1-4H3.
What are the key properties of [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-[(2-methyl-1,3-dithian-2-yl)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 583600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).