(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate

C19H20O4 — CID 78209709

IUPAC(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate
SMILESO=C(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)C1CC1
InChIInChI=1S/C19H20O4/c20-18-15-9-8-14(23-19(21)13-6-7-13)10-17(15)22-11-16(18)12-4-2-1-3-5-12/h1-5,11,13-15,17H,6-10H2
InChIKeyQLBYLRNCOWKICF-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.12
Rot. Bonds3

About (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate

(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate (PubChem CID 78209709) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate.

Molecular Properties

Compound Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate
PubChem CID78209709
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate
SMILESO=C(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)C1CC1
InChIInChI=1S/C19H20O4/c20-18-15-9-8-14(23-19(21)13-6-7-13)10-17(15)22-11-16(18)12-4-2-1-3-5-12/h1-5,11,13-15,17H,6-10H2
InChIKeyQLBYLRNCOWKICF-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate
CID 134931069
[6-Ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 74157460
3-(2-Fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 74667307
3-(4-Fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78206139
3-(2-Fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78389717
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 133569017
ethyl (2S,6R)-4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
CID 6710214
Ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
CID 78420165
ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate
CID 11314343
5,7-Dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 72628810
7-Hydroxy-5-methyl-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 72729027
7-Hydroxy-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromene-8-carbaldehyde
CID 73262674

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate?
The IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate (CID 78209709) is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate.
What is the SMILES notation for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate?
The canonical SMILES for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate is O=C(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)C1CC1.
What is the InChIKey of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate?
The InChIKey is QLBYLRNCOWKICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c20-18-15-9-8-14(23-19(21)13-6-7-13)10-17(15)22-11-16(18)12-4-2-1-3-5-12/h1-5,11,13-15,17H,6-10H2.
What are the key properties of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate?
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) cyclopropanecarboxylate is sourced from PubChem (CID 78209709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).