(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

C12H21ClO8S — CID 142892821

IUPAC(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
SMILESCC(C)(O)O[C@@H]1CO[C@@]2(COS(=O)(=O)Cl)OC(C)(C)O[C@H]2C1
InChIInChI=1S/C12H21ClO8S/c1-10(2,14)19-8-5-9-12(17-6-8,7-18-22(13,15)16)21-11(3,4)20-9/h8-9,14H,5-7H2,1-4H3/t8-,9-,12-/m0/s1
InChIKeyUUUQTNFKOONHNM-AUTRQRHGSA-N
MW360.81 g/mol
LogP0.87
Rot. Bonds5

About (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

(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 (PubChem CID 142892821) has the molecular formula C12H21ClO8S and a molecular weight of 360.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142892821
Molecular FormulaC12H21ClO8S
Molecular Weight360.81 g/mol
Exact Mass360.06
IUPAC Name(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
SMILESCC(C)(O)O[C@@H]1CO[C@@]2(COS(=O)(=O)Cl)OC(C)(C)O[C@H]2C1
InChIInChI=1S/C12H21ClO8S/c1-10(2,14)19-8-5-9-12(17-6-8,7-18-22(13,15)16)21-11(3,4)20-9/h8-9,14H,5-7H2,1-4H3/t8-,9-,12-/m0/s1
InChIKeyUUUQTNFKOONHNM-AUTRQRHGSA-N
XLogP0.87
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)O[C@@H]1CO[C@@]2(COS(=O)(=O)Cl)OC(C)(C)O[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is UUUQTNFKOONHNM-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H21ClO8S/c1-10(2,14)19-8-5-9-12(17-6-8,7-18-22(13,15)16)21-11(3,4)20-9/h8-9,14H,5-7H2,1-4H3/t8-,9-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.81 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142892821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).