(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C15H24O5 — CID 11391972

IUPAC(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCOC1C(=O)O[C@H]2[C@@H](/C=C/C(C)(C)C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H24O5/c1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10/h7-12H,1-6H3/b8-7+/t9-,10+,11-,12?/m1/s1
InChIKeySJJOHEBNRPGWHQ-LYKXDJIUSA-N
MW284.35 g/mol
LogP2.05
Rot. Bonds2

About (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 11391972) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID11391972
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCOC1C(=O)O[C@H]2[C@@H](/C=C/C(C)(C)C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H24O5/c1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10/h7-12H,1-6H3/b8-7+/t9-,10+,11-,12?/m1/s1
InChIKeySJJOHEBNRPGWHQ-LYKXDJIUSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 11391972) is (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is COC1C(=O)O[C@H]2[C@@H](/C=C/C(C)(C)C)OC(C)(C)O[C@@H]12.
What is the InChIKey of (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is SJJOHEBNRPGWHQ-LYKXDJIUSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10/h7-12H,1-6H3/b8-7+/t9-,10+,11-,12?/m1/s1.
What are the key properties of (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 284.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 11391972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).