(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide

C14H23NO3 — CID 101109651

IUPAC(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
SMILESCNC(=O)[C@H]1C(=O)OC(C)(C)[C@H]2CC[C@@H](C)C[C@H]12
InChIInChI=1S/C14H23NO3/c1-8-5-6-10-9(7-8)11(12(16)15-4)13(17)18-14(10,2)3/h8-11H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10+,11+/m1/s1
InChIKeyIYYTTWVFAPGTOY-RCWTZXSCSA-N
MW253.34 g/mol
LogP1.74
Rot. Bonds1

About (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide

(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide (PubChem CID 101109651) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide.

Molecular Properties

Compound Name(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
PubChem CID101109651
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
SMILESCNC(=O)[C@H]1C(=O)OC(C)(C)[C@H]2CC[C@@H](C)C[C@H]12
InChIInChI=1S/C14H23NO3/c1-8-5-6-10-9(7-8)11(12(16)15-4)13(17)18-14(10,2)3/h8-11H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10+,11+/m1/s1
InChIKeyIYYTTWVFAPGTOY-RCWTZXSCSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide?
The IUPAC name of (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide (CID 101109651) is (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide.
What is the SMILES notation for (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide?
The canonical SMILES for (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide is CNC(=O)[C@H]1C(=O)OC(C)(C)[C@H]2CC[C@@H](C)C[C@H]12.
What is the InChIKey of (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide?
The InChIKey is IYYTTWVFAPGTOY-RCWTZXSCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-8-5-6-10-9(7-8)11(12(16)15-4)13(17)18-14(10,2)3/h8-11H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10+,11+/m1/s1.
What are the key properties of (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide?
(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide has a molecular weight of 253.34 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide is sourced from PubChem (CID 101109651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).