[(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate

C20H30O6 — CID 11646318

IUPAC[(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate
SMILESCCCC[C@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@H]2OC(=O)C(C)=C[C@@]2(C)O[C@H]1C
InChIInChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3/b10-9+/t13-,14+,15+,17-,18+,20-/m1/s1
InChIKeyQJUKURZOKSVYNB-QMYRPDPQSA-N
MW366.45 g/mol
LogP2.69
Rot. Bonds6

About [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate

[(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate (PubChem CID 11646318) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate
PubChem CID11646318
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate
SMILESCCCC[C@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@H]2OC(=O)C(C)=C[C@@]2(C)O[C@H]1C
InChIInChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3/b10-9+/t13-,14+,15+,17-,18+,20-/m1/s1
InChIKeyQJUKURZOKSVYNB-QMYRPDPQSA-N
XLogP2.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate?
The IUPAC name of [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate (CID 11646318) is [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate?
The canonical SMILES for [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate is CCCC[C@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@H]2OC(=O)C(C)=C[C@@]2(C)O[C@H]1C.
What is the InChIKey of [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate?
The InChIKey is QJUKURZOKSVYNB-QMYRPDPQSA-N. The full InChI is InChI=1S/C20H30O6/c1-6-7-8-15(21)9-10-16(22)24-17-13(3)18-20(5,26-14(17)4)11-12(2)19(23)25-18/h9-11,13-15,17-18,21H,6-8H2,1-5H3/b10-9+/t13-,14+,15+,17-,18+,20-/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate?
[(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate has a molecular weight of 366.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aS)-3,4a,6,8-tetramethyl-2-oxo-6,7,8,8a-tetrahydropyrano[3,2-b]pyran-7-yl] (E,4S)-4-hydroxyoct-2-enoate is sourced from PubChem (CID 11646318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).