[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate

C17H17ClO6 — CID 124891043

IUPAC[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate
SMILESC#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H17ClO6/c1-4-17(20)12(22-15-13(17)23-16(2,3)24-15)9-21-14(19)10-5-7-11(18)8-6-10/h1,5-8,12-13,15,20H,9H2,2-3H3/t12-,13+,15-,17-/m0/s1
InChIKeyHDJGOJJSEKOAAY-YXPYIKCWSA-N
MW352.77 g/mol
LogP1.74
Rot. Bonds3

About [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate

[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate (PubChem CID 124891043) has the molecular formula C17H17ClO6 and a molecular weight of 352.77 g/mol. Its IUPAC name is [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate
PubChem CID124891043
Molecular FormulaC17H17ClO6
Molecular Weight352.77 g/mol
Exact Mass352.07
IUPAC Name[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate
SMILESC#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H17ClO6/c1-4-17(20)12(22-15-13(17)23-16(2,3)24-15)9-21-14(19)10-5-7-11(18)8-6-10/h1,5-8,12-13,15,20H,9H2,2-3H3/t12-,13+,15-,17-/m0/s1
InChIKeyHDJGOJJSEKOAAY-YXPYIKCWSA-N
XLogP1.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate (CID 124891043) is [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate is C#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate?
The InChIKey is HDJGOJJSEKOAAY-YXPYIKCWSA-N. The full InChI is InChI=1S/C17H17ClO6/c1-4-17(20)12(22-15-13(17)23-16(2,3)24-15)9-21-14(19)10-5-7-11(18)8-6-10/h1,5-8,12-13,15,20H,9H2,2-3H3/t12-,13+,15-,17-/m0/s1.
What are the key properties of [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate?
[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate has a molecular weight of 352.77 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 124891043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).