(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one

C14H22O5 — CID 10265146

IUPAC(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one
SMILESCO[C@H]1OC(C(=O)/C=C/C(C)C)=C[C@H](OC)[C@H]1OC
InChIInChI=1S/C14H22O5/c1-9(2)6-7-10(15)11-8-12(16-3)13(17-4)14(18-5)19-11/h6-9,12-14H,1-5H3/b7-6+/t12-,13+,14-/m0/s1
InChIKeyVNQGROWPBFMVTD-IWPQLONXSA-N
MW270.32 g/mol
LogP1.68
Rot. Bonds6

About (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one

(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one (PubChem CID 10265146) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one
PubChem CID10265146
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one
SMILESCO[C@H]1OC(C(=O)/C=C/C(C)C)=C[C@H](OC)[C@H]1OC
InChIInChI=1S/C14H22O5/c1-9(2)6-7-10(15)11-8-12(16-3)13(17-4)14(18-5)19-11/h6-9,12-14H,1-5H3/b7-6+/t12-,13+,14-/m0/s1
InChIKeyVNQGROWPBFMVTD-IWPQLONXSA-N
XLogP1.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one (CID 10265146) is (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one is CO[C@H]1OC(C(=O)/C=C/C(C)C)=C[C@H](OC)[C@H]1OC.
What is the InChIKey of (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one?
The InChIKey is VNQGROWPBFMVTD-IWPQLONXSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(2)6-7-10(15)11-8-12(16-3)13(17-4)14(18-5)19-11/h6-9,12-14H,1-5H3/b7-6+/t12-,13+,14-/m0/s1.
What are the key properties of (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one?
(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one has a molecular weight of 270.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one is sourced from PubChem (CID 10265146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).