ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate

C26H22O4 — CID 101167578

IUPACethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H](c3ccccc3)c3ccccc3[C@@H]1c1ccccc1OC2=O
InChIInChI=1S/C26H22O4/c1-2-29-24(27)26-16-21(17-10-4-3-5-11-17)18-12-6-7-13-19(18)23(26)20-14-8-9-15-22(20)30-25(26)28/h3-15,21,23H,2,16H2,1H3/t21-,23-,26-/m1/s1
InChIKeyXUCWYCWFYNMKHV-WHSBFGAESA-N
MW398.46 g/mol
LogP4.82
Rot. Bonds3

About ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate

ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate (PubChem CID 101167578) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate.

Molecular Properties

Compound Nameethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate
PubChem CID101167578
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Nameethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H](c3ccccc3)c3ccccc3[C@@H]1c1ccccc1OC2=O
InChIInChI=1S/C26H22O4/c1-2-29-24(27)26-16-21(17-10-4-3-5-11-17)18-12-6-7-13-19(18)23(26)20-14-8-9-15-22(20)30-25(26)28/h3-15,21,23H,2,16H2,1H3/t21-,23-,26-/m1/s1
InChIKeyXUCWYCWFYNMKHV-WHSBFGAESA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.82
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 (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate with MolForge

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Related Compounds

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(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate?
The IUPAC name of ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate (CID 101167578) is ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate.
What is the SMILES notation for ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate?
The canonical SMILES for ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate is CCOC(=O)[C@@]12C[C@H](c3ccccc3)c3ccccc3[C@@H]1c1ccccc1OC2=O.
What is the InChIKey of ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate?
The InChIKey is XUCWYCWFYNMKHV-WHSBFGAESA-N. The full InChI is InChI=1S/C26H22O4/c1-2-29-24(27)26-16-21(17-10-4-3-5-11-17)18-12-6-7-13-19(18)23(26)20-14-8-9-15-22(20)30-25(26)28/h3-15,21,23H,2,16H2,1H3/t21-,23-,26-/m1/s1.
What are the key properties of ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate?
ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6aR,8R,12bR)-6-oxo-8-phenyl-8,12b-dihydro-7H-naphtho[2,1-c]chromene-6a-carboxylate is sourced from PubChem (CID 101167578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).