dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H24O5 — CID 50942253

IUPACdimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@](CCCC=C(C)C)(O2)[C@H]1C(=O)OC
InChIInChI=1S/C17H24O5/c1-11(2)7-5-6-9-17-10-8-12(22-17)13(15(18)20-3)14(17)16(19)21-4/h7-8,10,12-14H,5-6,9H2,1-4H3/t12-,13+,14-,17+/m1/s1
InChIKeyGNRDRDMVBGBDOH-OEUWWYETSA-N
MW308.37 g/mol
LogP2.41
Rot. Bonds6

About dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 50942253) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID50942253
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namedimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@](CCCC=C(C)C)(O2)[C@H]1C(=O)OC
InChIInChI=1S/C17H24O5/c1-11(2)7-5-6-9-17-10-8-12(22-17)13(15(18)20-3)14(17)16(19)21-4/h7-8,10,12-14H,5-6,9H2,1-4H3/t12-,13+,14-,17+/m1/s1
InChIKeyGNRDRDMVBGBDOH-OEUWWYETSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Ethyl Didehydroplakortide Z
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[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
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Ancepsenolide Acetate
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Hydroxyancepsenolide acetate
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(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
(3aR,5S,6aR)-5,6a-diethyl-5-[(1E,4R,5E)-4-ethyl-2-methylocta-1,5-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one
CID 129861590
[(3R,3aR,4R,5E,9E,11aS)-3,6,10-trimethyl-2-oxo-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 163027220

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 50942253) is dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2C=C[C@](CCCC=C(C)C)(O2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is GNRDRDMVBGBDOH-OEUWWYETSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(2)7-5-6-9-17-10-8-12(22-17)13(15(18)20-3)14(17)16(19)21-4/h7-8,10,12-14H,5-6,9H2,1-4H3/t12-,13+,14-,17+/m1/s1.
What are the key properties of dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4R)-1-(5-methylhex-4-enyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 50942253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).