(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran

C9H13Cl3O12S3 — CID 10649522

IUPAC(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran
SMILESCC1(C)O[C@H]2[C@H](OS(=O)(=O)Cl)[C@H](OS(=O)(=O)Cl)CO[C@@]2(COS(=O)(=O)Cl)O1
InChIInChI=1S/C9H13Cl3O12S3/c1-8(2)21-7-6(23-27(12,17)18)5(22-26(11,15)16)3-19-9(7,24-8)4-20-25(10,13)14/h5-7H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyWPMUZMZJWKYJGH-JAKMQLQISA-N
MW515.75 g/mol
LogP0.10
Rot. Bonds7

About (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran

(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran (PubChem CID 10649522) has the molecular formula C9H13Cl3O12S3 and a molecular weight of 515.75 g/mol. Its IUPAC name is (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran
PubChem CID10649522
Molecular FormulaC9H13Cl3O12S3
Molecular Weight515.75 g/mol
Exact Mass513.86
IUPAC Name(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran
SMILESCC1(C)O[C@H]2[C@H](OS(=O)(=O)Cl)[C@H](OS(=O)(=O)Cl)CO[C@@]2(COS(=O)(=O)Cl)O1
InChIInChI=1S/C9H13Cl3O12S3/c1-8(2)21-7-6(23-27(12,17)18)5(22-26(11,15)16)3-19-9(7,24-8)4-20-25(10,13)14/h5-7H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
InChIKeyWPMUZMZJWKYJGH-JAKMQLQISA-N
XLogP0.10
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran with MolForge

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Related Compounds

(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
(3aS,6S,7aS)-3a-(chlorosulfonyloxymethyl)-6-(2-hydroxypropan-2-yloxy)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran
CID 142892821
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
CID 10626041
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
CID 142923351
[(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxa-4-silatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 10713205
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
CID 5331

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran (CID 10649522) is (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran is CC1(C)O[C@H]2[C@H](OS(=O)(=O)Cl)[C@H](OS(=O)(=O)Cl)CO[C@@]2(COS(=O)(=O)Cl)O1.
What is the InChIKey of (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is WPMUZMZJWKYJGH-JAKMQLQISA-N. The full InChI is InChI=1S/C9H13Cl3O12S3/c1-8(2)21-7-6(23-27(12,17)18)5(22-26(11,15)16)3-19-9(7,24-8)4-20-25(10,13)14/h5-7H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1.
What are the key properties of (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran?
(3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 515.75 g/mol, XLogP of 0.10, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7S,7aS)-6,7-bis(chlorosulfonyloxy)-3a-(chlorosulfonyloxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 10649522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).