methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate

C13H16O3 — CID 101371604

IUPACmethyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C)[C@@H]2C=C[C@@H](O2)[C@@H]1C
InChIInChI=1S/C13H16O3/c1-8-10(4-7-13(14)15-3)9(2)12-6-5-11(8)16-12/h4-8,11-12H,1-3H3/b7-4+/t8-,11-,12+/m1/s1
InChIKeyKPUQDNXKWVULIN-XBBLFRQWSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds2

About methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate

methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate (PubChem CID 101371604) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
PubChem CID101371604
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C)[C@@H]2C=C[C@@H](O2)[C@@H]1C
InChIInChI=1S/C13H16O3/c1-8-10(4-7-13(14)15-3)9(2)12-6-5-11(8)16-12/h4-8,11-12H,1-3H3/b7-4+/t8-,11-,12+/m1/s1
InChIKeyKPUQDNXKWVULIN-XBBLFRQWSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 137650531
(2S,3S)-2-[(1E,3Z,5R)-3-ethyl-7-hydroxy-5-methylhepta-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 44327218
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 14309001
4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one
CID 67201435
Coibacin A
CID 60203968
Coibacin B
CID 60203969
5-methylidene-6-[(E)-pent-1-enyl]pyran-2-one
CID 25187961
5-methylidene-6-[(1E,3E)-penta-1,3-dienyl]pyran-2-one
CID 25187964
(2R)-2-but-3-enyl-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 10241367
ethyl (Z)-2-cyclohepta-2,4,6-trien-1-ylhept-2-enoate
CID 14735762
methyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
CID 101371603
3-(1-Hexenyl)-5-methyl-2-(5h)-furanone
CID 54171228

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate (CID 101371604) is methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate is COC(=O)/C=C/C1=C(C)[C@@H]2C=C[C@@H](O2)[C@@H]1C.
What is the InChIKey of methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate?
The InChIKey is KPUQDNXKWVULIN-XBBLFRQWSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-10(4-7-13(14)15-3)9(2)12-6-5-11(8)16-12/h4-8,11-12H,1-3H3/b7-4+/t8-,11-,12+/m1/s1.
What are the key properties of methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate?
methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate is sourced from PubChem (CID 101371604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).