[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C19H23NO6S — CID 16723426

IUPAC[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@]1(COCc1ccccc1)N=C=S
InChIInChI=1S/C19H23NO6S/c1-13(21)24-17-16-15(25-18(2,3)26-16)10-23-19(17,20-12-27)11-22-9-14-7-5-4-6-8-14/h4-8,15-17H,9-11H2,1-3H3/t15-,16-,17+,19-/m1/s1
InChIKeyUPEJOYAKJPUCDE-VXIBKDFQSA-N
MW393.46 g/mol
LogP2.48
Rot. Bonds6

About [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 16723426) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID16723426
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@]1(COCc1ccccc1)N=C=S
InChIInChI=1S/C19H23NO6S/c1-13(21)24-17-16-15(25-18(2,3)26-16)10-23-19(17,20-12-27)11-22-9-14-7-5-4-6-8-14/h4-8,15-17H,9-11H2,1-3H3/t15-,16-,17+,19-/m1/s1
InChIKeyUPEJOYAKJPUCDE-VXIBKDFQSA-N
XLogP2.48
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 16723426) is [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@]1(COCc1ccccc1)N=C=S.
What is the InChIKey of [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is UPEJOYAKJPUCDE-VXIBKDFQSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-13(21)24-17-16-15(25-18(2,3)26-16)10-23-19(17,20-12-27)11-22-9-14-7-5-4-6-8-14/h4-8,15-17H,9-11H2,1-3H3/t15-,16-,17+,19-/m1/s1.
What are the key properties of [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 393.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aR)-6-isothiocyanato-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 16723426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).