1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one

C14H22O5 — CID 118028684

IUPAC1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C14H22O5/c1-6-8-9(15)14(7-2)11(16-5)10-12(19-14)18-13(3,4)17-10/h6,10-12H,1,7-8H2,2-5H3/t10-,11+,12+,14+/m1/s1
InChIKeyAMKMBCKHDKHHNG-UHXUPSOCSA-N
MW270.32 g/mol
LogP1.80
Rot. Bonds5

About 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one

1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one (PubChem CID 118028684) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one
PubChem CID118028684
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C14H22O5/c1-6-8-9(15)14(7-2)11(16-5)10-12(19-14)18-13(3,4)17-10/h6,10-12H,1,7-8H2,2-5H3/t10-,11+,12+,14+/m1/s1
InChIKeyAMKMBCKHDKHHNG-UHXUPSOCSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.80
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 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one (CID 118028684) is 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one is C=CCC(=O)[C@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one?
The InChIKey is AMKMBCKHDKHHNG-UHXUPSOCSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-8-9(15)14(7-2)11(16-5)10-12(19-14)18-13(3,4)17-10/h6,10-12H,1,7-8H2,2-5H3/t10-,11+,12+,14+/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one?
1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one has a molecular weight of 270.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]but-3-en-1-one is sourced from PubChem (CID 118028684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).