[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate

C13H19NO7 — CID 98112632

IUPAC[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate
SMILESCC1(C)OC(=O)C(=C(O)[C@H](OC(N)=O)C(C)(C)C)C(=O)O1
InChIInChI=1S/C13H19NO7/c1-12(2,3)8(19-11(14)18)7(15)6-9(16)20-13(4,5)21-10(6)17/h8,15H,1-5H3,(H2,14,18)/t8-/m0/s1
InChIKeyKTHSANZHHFSOGT-QMMMGPOBSA-N
MW301.30 g/mol
LogP1.14
Rot. Bonds2

About [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate

[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 98112632) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate
PubChem CID98112632
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate
SMILESCC1(C)OC(=O)C(=C(O)[C@H](OC(N)=O)C(C)(C)C)C(=O)O1
InChIInChI=1S/C13H19NO7/c1-12(2,3)8(19-11(14)18)7(15)6-9(16)20-13(4,5)21-10(6)17/h8,15H,1-5H3,(H2,14,18)/t8-/m0/s1
InChIKeyKTHSANZHHFSOGT-QMMMGPOBSA-N
XLogP1.14
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate (CID 98112632) is [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate is CC1(C)OC(=O)C(=C(O)[C@H](OC(N)=O)C(C)(C)C)C(=O)O1.
What is the InChIKey of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate?
The InChIKey is KTHSANZHHFSOGT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19NO7/c1-12(2,3)8(19-11(14)18)7(15)6-9(16)20-13(4,5)21-10(6)17/h8,15H,1-5H3,(H2,14,18)/t8-/m0/s1.
What are the key properties of [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate?
[(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 301.30 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-1-hydroxy-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 98112632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).