prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate

C18H18O6 — CID 11878126

IUPACprop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
SMILESC=CCOC(=O)[C@@]12C[C@@](C)(OC(C)=O)[C@H]1c1ccccc1OC2=O
InChIInChI=1S/C18H18O6/c1-4-9-22-15(20)18-10-17(3,24-11(2)19)14(18)12-7-5-6-8-13(12)23-16(18)21/h4-8,14H,1,9-10H2,2-3H3/t14-,17-,18-/m1/s1
InChIKeyOXEJIIKLRXTAFZ-ZTFGCOKTSA-N
MW330.34 g/mol
LogP2.13
Rot. Bonds4

About prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate

prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate (PubChem CID 11878126) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
PubChem CID11878126
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Nameprop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
SMILESC=CCOC(=O)[C@@]12C[C@@](C)(OC(C)=O)[C@H]1c1ccccc1OC2=O
InChIInChI=1S/C18H18O6/c1-4-9-22-15(20)18-10-17(3,24-11(2)19)14(18)12-7-5-6-8-13(12)23-16(18)21/h4-8,14H,1,9-10H2,2-3H3/t14-,17-,18-/m1/s1
InChIKeyOXEJIIKLRXTAFZ-ZTFGCOKTSA-N
XLogP2.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
The IUPAC name of prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate (CID 11878126) is prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
The canonical SMILES for prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate is C=CCOC(=O)[C@@]12C[C@@](C)(OC(C)=O)[C@H]1c1ccccc1OC2=O.
What is the InChIKey of prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
The InChIKey is OXEJIIKLRXTAFZ-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H18O6/c1-4-9-22-15(20)18-10-17(3,24-11(2)19)14(18)12-7-5-6-8-13(12)23-16(18)21/h4-8,14H,1,9-10H2,2-3H3/t14-,17-,18-/m1/s1.
What are the key properties of prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate is sourced from PubChem (CID 11878126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).