ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate

C17H20O4 — CID 129440202

IUPACethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
SMILESCCOC(=O)[C@]12C(=O)Oc3ccccc3[C@@H]1C(C)(C)[C@H]2C
InChIInChI=1S/C17H20O4/c1-5-20-14(18)17-10(2)16(3,4)13(17)11-8-6-7-9-12(11)21-15(17)19/h6-10,13H,5H2,1-4H3/t10-,13-,17-/m1/s1
InChIKeyRFTDPTZGSJQCEJ-OMXAPOSASA-N
MW288.34 g/mol
LogP2.91
Rot. Bonds2

About ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate

ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate (PubChem CID 129440202) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate.

Molecular Properties

Compound Nameethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
PubChem CID129440202
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
SMILESCCOC(=O)[C@]12C(=O)Oc3ccccc3[C@@H]1C(C)(C)[C@H]2C
InChIInChI=1S/C17H20O4/c1-5-20-14(18)17-10(2)16(3,4)13(17)11-8-6-7-9-12(11)21-15(17)19/h6-10,13H,5H2,1-4H3/t10-,13-,17-/m1/s1
InChIKeyRFTDPTZGSJQCEJ-OMXAPOSASA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate with MolForge

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Related Compounds

ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
CID 101396436
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate
CID 101167578
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
ethyl (1S,2aS,8bS)-1-(morpholine-4-carbonyl)-3-oxo-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate
CID 122376726
diethyl (3R,3aS,9bR)-3,3a-bis(3-methylphenyl)-4-oxo-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 138985106
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
prop-2-enyl (1R,2aR,8bS)-1-acetyloxy-1-methyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
CID 11878126
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
The IUPAC name of ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate (CID 129440202) is ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate.
What is the SMILES notation for ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
The canonical SMILES for ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate is CCOC(=O)[C@]12C(=O)Oc3ccccc3[C@@H]1C(C)(C)[C@H]2C.
What is the InChIKey of ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
The InChIKey is RFTDPTZGSJQCEJ-OMXAPOSASA-N. The full InChI is InChI=1S/C17H20O4/c1-5-20-14(18)17-10(2)16(3,4)13(17)11-8-6-7-9-12(11)21-15(17)19/h6-10,13H,5H2,1-4H3/t10-,13-,17-/m1/s1.
What are the key properties of ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate?
ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate is sourced from PubChem (CID 129440202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).