(4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one

C27H44O10 — CID 159057571

IUPAC(4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.CO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)(C)C
InChIInChI=1S/C15H24O5.C12H20O5/c1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9/h7-12H,1-6H3;5-10,13-14H,1-4H3/b8-7+;6-5+/t9-,10+,11-,12-;7-,8-,9+,10-/m11/s1
InChIKeyJYAZTTPEJMJXGA-VYIBYTNISA-N
MW528.64 g/mol
LogP2.30
Rot. Bonds5

About (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one

(4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one (PubChem CID 159057571) has the molecular formula C27H44O10 and a molecular weight of 528.64 g/mol. Its IUPAC name is (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name(4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one
PubChem CID159057571
Molecular FormulaC27H44O10
Molecular Weight528.64 g/mol
Exact Mass528.29
IUPAC Name(4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.CO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)(C)C
InChIInChI=1S/C15H24O5.C12H20O5/c1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9/h7-12H,1-6H3;5-10,13-14H,1-4H3/b8-7+;6-5+/t9-,10+,11-,12-;7-,8-,9+,10-/m11/s1
InChIKeyJYAZTTPEJMJXGA-VYIBYTNISA-N
XLogP2.30
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one?
The IUPAC name of (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one (CID 159057571) is (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one.
What is the SMILES notation for (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one?
The canonical SMILES for (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one is CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.CO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)(C)C.
What is the InChIKey of (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one?
The InChIKey is JYAZTTPEJMJXGA-VYIBYTNISA-N. The full InChI is InChI=1S/C15H24O5.C12H20O5/c1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9/h7-12H,1-6H3;5-10,13-14H,1-4H3/b8-7+;6-5+/t9-,10+,11-,12-;7-,8-,9+,10-/m11/s1.
What are the key properties of (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one?
(4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one has a molecular weight of 528.64 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,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;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one is sourced from PubChem (CID 159057571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).