[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate

C23H22O4 — CID 122394764

IUPAC[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate
SMILESCC[C@H](C)OC(=O)[C@H]1C2C(=O)OCC13c1ccccc1C2c1ccccc13
InChIInChI=1S/C23H22O4/c1-3-13(2)27-22(25)20-19-18-14-8-4-6-10-16(14)23(20,12-26-21(19)24)17-11-7-5-9-15(17)18/h4-11,13,18-20H,3,12H2,1-2H3/t13-,18?,19?,20+,23?/m0/s1
InChIKeyNDCNOOIQHAXHKL-YQOKLSKDSA-N
MW362.43 g/mol
LogP3.56
Rot. Bonds3

About [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate

[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate (PubChem CID 122394764) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate
PubChem CID122394764
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate
SMILESCC[C@H](C)OC(=O)[C@H]1C2C(=O)OCC13c1ccccc1C2c1ccccc13
InChIInChI=1S/C23H22O4/c1-3-13(2)27-22(25)20-19-18-14-8-4-6-10-16(14)23(20,12-26-21(19)24)17-11-7-5-9-15(17)18/h4-11,13,18-20H,3,12H2,1-2H3/t13-,18?,19?,20+,23?/m0/s1
InChIKeyNDCNOOIQHAXHKL-YQOKLSKDSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate (CID 122394764) is [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate is CC[C@H](C)OC(=O)[C@H]1C2C(=O)OCC13c1ccccc1C2c1ccccc13.
What is the InChIKey of [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate?
The InChIKey is NDCNOOIQHAXHKL-YQOKLSKDSA-N. The full InChI is InChI=1S/C23H22O4/c1-3-13(2)27-22(25)20-19-18-14-8-4-6-10-16(14)23(20,12-26-21(19)24)17-11-7-5-9-15(17)18/h4-11,13,18-20H,3,12H2,1-2H3/t13-,18?,19?,20+,23?/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate?
[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate is sourced from PubChem (CID 122394764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).