(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one

C17H26O4 — CID 11231696

IUPAC(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one
SMILESC=CC[C@H]1CC(=O)C[C@@H](/C=C(\C)C[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C17H26O4/c1-5-6-14-9-13(18)10-15(20-14)7-12(2)8-16-11-19-17(3,4)21-16/h5,7,14-16H,1,6,8-11H2,2-4H3/b12-7+/t14-,15+,16-/m0/s1
InChIKeyZCUJYUKBHBLOMU-AYWZUSBXSA-N
MW294.39 g/mol
LogP3.17
Rot. Bonds5

About (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one

(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one (PubChem CID 11231696) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one
PubChem CID11231696
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one
SMILESC=CC[C@H]1CC(=O)C[C@@H](/C=C(\C)C[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C17H26O4/c1-5-6-14-9-13(18)10-15(20-14)7-12(2)8-16-11-19-17(3,4)21-16/h5,7,14-16H,1,6,8-11H2,2-4H3/b12-7+/t14-,15+,16-/m0/s1
InChIKeyZCUJYUKBHBLOMU-AYWZUSBXSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one?
The IUPAC name of (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one (CID 11231696) is (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one.
What is the SMILES notation for (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one?
The canonical SMILES for (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one is C=CC[C@H]1CC(=O)C[C@@H](/C=C(\C)C[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one?
The InChIKey is ZCUJYUKBHBLOMU-AYWZUSBXSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-14-9-13(18)10-15(20-14)7-12(2)8-16-11-19-17(3,4)21-16/h5,7,14-16H,1,6,8-11H2,2-4H3/b12-7+/t14-,15+,16-/m0/s1.
What are the key properties of (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one?
(2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one has a molecular weight of 294.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one is sourced from PubChem (CID 11231696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).