(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C17H19ClO4 — CID 51360108

IUPAC(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H19ClO4/c1-4-12-9-13-14(16(19)22-17(2,3)21-13)15(20-12)10-5-7-11(18)8-6-10/h5-8,12,15H,4,9H2,1-3H3/t12-,15+/m1/s1
InChIKeyZFKOUPFWWXBTGG-DOMZBBRYSA-N
MW322.79 g/mol
LogP4.14
Rot. Bonds2

About (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360108) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360108
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Name(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H19ClO4/c1-4-12-9-13-14(16(19)22-17(2,3)21-13)15(20-12)10-5-7-11(18)8-6-10/h5-8,12,15H,4,9H2,1-3H3/t12-,15+/m1/s1
InChIKeyZFKOUPFWWXBTGG-DOMZBBRYSA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360108) is (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is ZFKOUPFWWXBTGG-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-4-12-9-13-14(16(19)22-17(2,3)21-13)15(20-12)10-5-7-11(18)8-6-10/h5-8,12,15H,4,9H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 322.79 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).