4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid

C15H22O6 — CID 57056464

IUPAC4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)C[C@@H]1OC[C@H](CC=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O6/c1-9(7-12(17)18)6-11-14-13(20-15(2,3)21-14)10(4-5-16)8-19-11/h5,7,10-11,13-14H,4,6,8H2,1-3H3,(H,17,18)/t10-,11-,13+,14-/m0/s1
InChIKeyVQEQCFJJCNWGMU-VTPLQMEGSA-N
MW298.33 g/mol
LogP1.53
Rot. Bonds5

About 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid

4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid (PubChem CID 57056464) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid
PubChem CID57056464
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)C[C@@H]1OC[C@H](CC=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H22O6/c1-9(7-12(17)18)6-11-14-13(20-15(2,3)21-14)10(4-5-16)8-19-11/h5,7,10-11,13-14H,4,6,8H2,1-3H3,(H,17,18)/t10-,11-,13+,14-/m0/s1
InChIKeyVQEQCFJJCNWGMU-VTPLQMEGSA-N
XLogP1.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid (CID 57056464) is 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid is CC(=CC(=O)O)C[C@@H]1OC[C@H](CC=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid?
The InChIKey is VQEQCFJJCNWGMU-VTPLQMEGSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(7-12(17)18)6-11-14-13(20-15(2,3)21-14)10(4-5-16)8-19-11/h5,7,10-11,13-14H,4,6,8H2,1-3H3,(H,17,18)/t10-,11-,13+,14-/m0/s1.
What are the key properties of 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid?
4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid has a molecular weight of 298.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 57056464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).