methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate

C17H26O5 — CID 11056007

IUPACmethyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate
SMILESCOC(=O)C[C@@]1(OC)CC=C(C)[C@@H](/C(C)=C/CCCC=O)O1
InChIInChI=1S/C17H26O5/c1-13(8-6-5-7-11-18)16-14(2)9-10-17(21-4,22-16)12-15(19)20-3/h8-9,11,16H,5-7,10,12H2,1-4H3/b13-8+/t16-,17-/m1/s1
InChIKeyOECQWYKSBYCOMR-UTTIPUOZSA-N
MW310.39 g/mol
LogP2.94
Rot. Bonds8

About methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate

methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate (PubChem CID 11056007) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate
PubChem CID11056007
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate
SMILESCOC(=O)C[C@@]1(OC)CC=C(C)[C@@H](/C(C)=C/CCCC=O)O1
InChIInChI=1S/C17H26O5/c1-13(8-6-5-7-11-18)16-14(2)9-10-17(21-4,22-16)12-15(19)20-3/h8-9,11,16H,5-7,10,12H2,1-4H3/b13-8+/t16-,17-/m1/s1
InChIKeyOECQWYKSBYCOMR-UTTIPUOZSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(6-fluoro-2,2-dimethyl-4H-cyclohepta[d][1,3]dioxin-4-yl)acetate
CID 134289396
Ethyl 2-[2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-ylidene]acetate
CID 54430561
tert-butyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]hex-5-enoate
CID 89878107
methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
CID 10925005
methyl 2-[(2S,6R)-6-methoxy-3-methyl-2-[(E)-pent-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate
CID 14705410
methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-pent-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate
CID 21770701
methyl 2-[(2S,3R,6S)-6-methoxy-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-6-yl]acetate
CID 21770702
methyl 2-[(2S,3S,6S)-6-methoxy-3-methyl-2-[(E)-pent-2-en-2-yl]-2,3-dihydropyran-6-yl]acetate
CID 21770703
2-[(2R,3S,4E,6R,8Z)-3,6-bis(methoxymethoxy)-13-oxo-1-oxacyclotrideca-4,8-dien-2-yl]acetaldehyde
CID 60195845
ethyl (3S)-3-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enoxy]hex-5-enoate
CID 60203594
ethyl 2-[(2R,6R)-6-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]acetate
CID 73055546
methyl (E)-3-ethoxycarbonyloxy-4-methyl-2-methylidenehex-4-enoate
CID 101436075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate (CID 11056007) is methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate is COC(=O)C[C@@]1(OC)CC=C(C)[C@@H](/C(C)=C/CCCC=O)O1.
What is the InChIKey of methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate?
The InChIKey is OECQWYKSBYCOMR-UTTIPUOZSA-N. The full InChI is InChI=1S/C17H26O5/c1-13(8-6-5-7-11-18)16-14(2)9-10-17(21-4,22-16)12-15(19)20-3/h8-9,11,16H,5-7,10,12H2,1-4H3/b13-8+/t16-,17-/m1/s1.
What are the key properties of methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate?
methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate has a molecular weight of 310.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6R)-6-methoxy-3-methyl-2-[(E)-7-oxohept-2-en-2-yl]-2,5-dihydropyran-6-yl]acetate is sourced from PubChem (CID 11056007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).