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

C14H22O5 — CID 10563966

IUPAC(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)C
InChIInChI=1S/C14H22O5/c1-8(2)6-7-9-10-11(19-14(3,4)18-9)12(16-5)13(15)17-10/h6-12H,1-5H3/b7-6+/t9-,10+,11-,12-/m1/s1
InChIKeyFRUVEGDVQYOUSM-DLSNBICOSA-N
MW270.32 g/mol
LogP1.66
Rot. Bonds3

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

(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 10563966) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID10563966
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)C
InChIInChI=1S/C14H22O5/c1-8(2)6-7-9-10-11(19-14(3,4)18-9)12(16-5)13(15)17-10/h6-12H,1-5H3/b7-6+/t9-,10+,11-,12-/m1/s1
InChIKeyFRUVEGDVQYOUSM-DLSNBICOSA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 10563966) is (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is CO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)C.
What is the InChIKey of (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is FRUVEGDVQYOUSM-DLSNBICOSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(2)6-7-9-10-11(19-14(3,4)18-9)12(16-5)13(15)17-10/h6-12H,1-5H3/b7-6+/t9-,10+,11-,12-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 270.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-[(E)-3-methylbut-1-enyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 10563966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).