(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one

C22H20O4 — CID 6546658

IUPAC(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
SMILESCC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(C)=O
InChIInChI=1S/C22H20O4/c1-4-21(19(24)15-11-9-13(2)10-12-15)18-16-7-5-6-8-17(16)26-20(25)22(18,21)14(3)23/h5-12,18H,4H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyUXUUFNQGFRUVLE-QIJUGHKUSA-N
MW348.40 g/mol
LogP3.87
Rot. Bonds4

About (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one

(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one (PubChem CID 6546658) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
PubChem CID6546658
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
SMILESCC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(C)=O
InChIInChI=1S/C22H20O4/c1-4-21(19(24)15-11-9-13(2)10-12-15)18-16-7-5-6-8-17(16)26-20(25)22(18,21)14(3)23/h5-12,18H,4H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyUXUUFNQGFRUVLE-QIJUGHKUSA-N
XLogP3.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.87
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'}

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Related Compounds

(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 3347281
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98065428
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98067543
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 1267888
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
ethyl (1R,5R,6R)-6-ethyl-4,4-dimethyl-6-(4-methylbenzoyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 802163

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one (CID 6546658) is (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one is CC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(C)=O.
What is the InChIKey of (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is UXUUFNQGFRUVLE-QIJUGHKUSA-N. The full InChI is InChI=1S/C22H20O4/c1-4-21(19(24)15-11-9-13(2)10-12-15)18-16-7-5-6-8-17(16)26-20(25)22(18,21)14(3)23/h5-12,18H,4H2,1-3H3/t18-,21-,22+/m1/s1.
What are the key properties of (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 348.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 6546658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).