(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one

C19H28O10 — CID 159011912

IUPAC(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
SMILESC=C[C@@H](O)C1OC(=O)[C@H](OC)[C@@H]1O.C=C[C@H]1OC(C)(C)O[C@@H]2C1OC(=O)[C@@H]2OC
InChIInChI=1S/C11H16O5.C8H12O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7;1-3-4(9)6-5(10)7(12-2)8(11)13-6/h5-9H,1H2,2-4H3;3-7,9-10H,1H2,2H3/t6-,7?,8-,9-;4-,5-,6?,7-/m11/s1
InChIKeyJSPFRHAQIOGQNM-KGGSKSIGSA-N
MW416.42 g/mol
LogP-0.53
Rot. Bonds5

About (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one

(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one (PubChem CID 159011912) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
PubChem CID159011912
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
SMILESC=C[C@@H](O)C1OC(=O)[C@H](OC)[C@@H]1O.C=C[C@H]1OC(C)(C)O[C@@H]2C1OC(=O)[C@@H]2OC
InChIInChI=1S/C11H16O5.C8H12O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7;1-3-4(9)6-5(10)7(12-2)8(11)13-6/h5-9H,1H2,2-4H3;3-7,9-10H,1H2,2H3/t6-,7?,8-,9-;4-,5-,6?,7-/m11/s1
InChIKeyJSPFRHAQIOGQNM-KGGSKSIGSA-N
XLogP-0.53
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
The IUPAC name of (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one (CID 159011912) is (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one.
What is the SMILES notation for (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
The canonical SMILES for (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one is C=C[C@@H](O)C1OC(=O)[C@H](OC)[C@@H]1O.C=C[C@H]1OC(C)(C)O[C@@H]2C1OC(=O)[C@@H]2OC.
What is the InChIKey of (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
The InChIKey is JSPFRHAQIOGQNM-KGGSKSIGSA-N. The full InChI is InChI=1S/C11H16O5.C8H12O5/c1-5-6-7-8(16-11(2,3)15-6)9(13-4)10(12)14-7;1-3-4(9)6-5(10)7(12-2)8(11)13-6/h5-9H,1H2,2-4H3;3-7,9-10H,1H2,2H3/t6-,7?,8-,9-;4-,5-,6?,7-/m11/s1.
What are the key properties of (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one has a molecular weight of 416.42 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(3R,4R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one is sourced from PubChem (CID 159011912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).