(3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide

C9H16O6S — CID 10824692

IUPAC(3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide
SMILESC[C@@H]1OS(=O)(=O)O[C@@H](C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O6S/c1-5-7-8(13-9(3,4)12-7)6(2)15-16(10,11)14-5/h5-8H,1-4H3/t5-,6-,7+,8+/m0/s1
InChIKeyJIZDKVYAAPLVKT-RULNZFCNSA-N
MW252.29 g/mol
LogP0.58
Rot. Bonds

About (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide

(3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide (PubChem CID 10824692) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide.

Molecular Properties

Compound Name(3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide
PubChem CID10824692
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide
SMILESC[C@@H]1OS(=O)(=O)O[C@@H](C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H16O6S/c1-5-7-8(13-9(3,4)12-7)6(2)15-16(10,11)14-5/h5-8H,1-4H3/t5-,6-,7+,8+/m0/s1
InChIKeyJIZDKVYAAPLVKT-RULNZFCNSA-N
XLogP0.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide with MolForge

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Related Compounds

(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aR,4S,6R,6aR)-4-chloro-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101076376
bis((3aS,4S,6S,6aS)-5-cyclopentyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole);bis((3aS,4R,8R,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide);carbanide;cyclopentylphosphane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;iron(2+);methylideneiron(1+)
CID 162295089
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
(1R,2R,6R,7S,9R,10R)-4,4,7,12,12-pentamethyl-10-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 101023569
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
CID 88936698
(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134895585
5-ethyl-3,5-dimethyl-3,3a,6,6a-tetrahydrofuro[3,2-c]oxathiole 1,1-dioxide
CID 147725482

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide?
The IUPAC name of (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide (CID 10824692) is (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide.
What is the SMILES notation for (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide?
The canonical SMILES for (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide is C[C@@H]1OS(=O)(=O)O[C@@H](C)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide?
The InChIKey is JIZDKVYAAPLVKT-RULNZFCNSA-N. The full InChI is InChI=1S/C9H16O6S/c1-5-7-8(13-9(3,4)12-7)6(2)15-16(10,11)14-5/h5-8H,1-4H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide?
(3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide has a molecular weight of 252.29 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8S,8aS)-2,2,4,8-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxathiepine 6,6-dioxide is sourced from PubChem (CID 10824692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).