(4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C22H34O12 — CID 159121258

IUPAC(4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=C[C@H]1OC(C)(C)O[C@@H]2C1OC(=O)[C@@H]2OC.CO[C@H]1C(=O)OC2[C@H]1OC(C)(C)O[C@@H]2[C@H](O)CO
InChIInChI=1S/C11H18O7.C11H16O5/c1-11(2)17-6(5(13)4-12)7-8(18-11)9(15-3)10(14)16-7;1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5-9,12-13H,4H2,1-3H3;5-9H,1H2,2-4H3/t5-,6-,7?,8-,9-;6-,7?,8-,9-/m11/s1
InChIKeyKFSKHIBCEMXUHE-DSIAKPGASA-N
MW490.50 g/mol
LogP-0.57
Rot. Bonds5

About (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

(4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 159121258) has the molecular formula C22H34O12 and a molecular weight of 490.50 g/mol. Its IUPAC name is (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID159121258
Molecular FormulaC22H34O12
Molecular Weight490.50 g/mol
Exact Mass490.21
IUPAC Name(4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=C[C@H]1OC(C)(C)O[C@@H]2C1OC(=O)[C@@H]2OC.CO[C@H]1C(=O)OC2[C@H]1OC(C)(C)O[C@@H]2[C@H](O)CO
InChIInChI=1S/C11H18O7.C11H16O5/c1-11(2)17-6(5(13)4-12)7-8(18-11)9(15-3)10(14)16-7;1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5-9,12-13H,4H2,1-3H3;5-9H,1H2,2-4H3/t5-,6-,7?,8-,9-;6-,7?,8-,9-/m11/s1
InChIKeyKFSKHIBCEMXUHE-DSIAKPGASA-N
XLogP-0.57
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-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,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 159121258) is (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-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,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is C=C[C@H]1OC(C)(C)O[C@@H]2C1OC(=O)[C@@H]2OC.CO[C@H]1C(=O)OC2[C@H]1OC(C)(C)O[C@@H]2[C@H](O)CO.
What is the InChIKey of (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is KFSKHIBCEMXUHE-DSIAKPGASA-N. The full InChI is InChI=1S/C11H18O7.C11H16O5/c1-11(2)17-6(5(13)4-12)7-8(18-11)9(15-3)10(14)16-7;1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7/h5-9,12-13H,4H2,1-3H3;5-9H,1H2,2-4H3/t5-,6-,7?,8-,9-;6-,7?,8-,9-/m11/s1.
What are the key properties of (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 490.50 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 159121258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).