diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate

C19H29NO8 — CID 102259088

IUPACdiethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate
SMILESC=CCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CN1C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H29NO8/c1-6-9-26-16-15-14(27-19(4,5)28-15)13(21)11-20(16)10-12(17(22)24-7-2)18(23)25-8-3/h6,10,13-16,21H,1,7-9,11H2,2-5H3/t13-,14-,15-,16+/m1/s1
InChIKeyCVJWRMJTJBFFBP-FPCVCCKLSA-N
MW399.44 g/mol
LogP0.72
Rot. Bonds8

About diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate

diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate (PubChem CID 102259088) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate
PubChem CID102259088
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Namediethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate
SMILESC=CCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CN1C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H29NO8/c1-6-9-26-16-15-14(27-19(4,5)28-15)13(21)11-20(16)10-12(17(22)24-7-2)18(23)25-8-3/h6,10,13-16,21H,1,7-9,11H2,2-5H3/t13-,14-,15-,16+/m1/s1
InChIKeyCVJWRMJTJBFFBP-FPCVCCKLSA-N
XLogP0.72
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate (CID 102259088) is diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate is C=CCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CN1C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate?
The InChIKey is CVJWRMJTJBFFBP-FPCVCCKLSA-N. The full InChI is InChI=1S/C19H29NO8/c1-6-9-26-16-15-14(27-19(4,5)28-15)13(21)11-20(16)10-12(17(22)24-7-2)18(23)25-8-3/h6,10,13-16,21H,1,7-9,11H2,2-5H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate?
diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate has a molecular weight of 399.44 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate is sourced from PubChem (CID 102259088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).