(E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one

C16H24O5 — CID 10266577

IUPAC(E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one
SMILESCC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C16H24O5/c1-10(17)7-5-6-8-13-12(9-11(2)18)14-15(19-13)21-16(3,4)20-14/h5,7,12-15H,6,8-9H2,1-4H3/b7-5+/t12-,13-,14-,15-/m1/s1
InChIKeyYCFLPAXIZLHETM-HQGPIRPOSA-N
MW296.36 g/mol
LogP2.38
Rot. Bonds6

About (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one

(E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one (PubChem CID 10266577) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one
PubChem CID10266577
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one
SMILESCC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C16H24O5/c1-10(17)7-5-6-8-13-12(9-11(2)18)14-15(19-13)21-16(3,4)20-14/h5,7,12-15H,6,8-9H2,1-4H3/b7-5+/t12-,13-,14-,15-/m1/s1
InChIKeyYCFLPAXIZLHETM-HQGPIRPOSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one?
The IUPAC name of (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one (CID 10266577) is (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one.
What is the SMILES notation for (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one?
The canonical SMILES for (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one is CC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O.
What is the InChIKey of (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one?
The InChIKey is YCFLPAXIZLHETM-HQGPIRPOSA-N. The full InChI is InChI=1S/C16H24O5/c1-10(17)7-5-6-8-13-12(9-11(2)18)14-15(19-13)21-16(3,4)20-14/h5,7,12-15H,6,8-9H2,1-4H3/b7-5+/t12-,13-,14-,15-/m1/s1.
What are the key properties of (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one?
(E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one has a molecular weight of 296.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-2-one is sourced from PubChem (CID 10266577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).