methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate

C26H20O4 — CID 132547888

IUPACmethyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC23c4ccccc4[C@H](c4ccccc4)[C@H]2c2ccccc2[C@H]13
InChIInChI=1S/C26H20O4/c1-29-24(27)21-23-17-12-6-5-11-16(17)22-20(15-9-3-2-4-10-15)18-13-7-8-14-19(18)26(22,23)30-25(21)28/h2-14,20-23H,1H3/t20-,21-,22+,23+,26?/m0/s1
InChIKeySBQMLMQHENYQIL-ICBUWDOMSA-N
MW396.44 g/mol
LogP4.25
Rot. Bonds2

About methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate

methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate (PubChem CID 132547888) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate
PubChem CID132547888
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Namemethyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC23c4ccccc4[C@H](c4ccccc4)[C@H]2c2ccccc2[C@H]13
InChIInChI=1S/C26H20O4/c1-29-24(27)21-23-17-12-6-5-11-16(17)22-20(15-9-3-2-4-10-15)18-13-7-8-14-19(18)26(22,23)30-25(21)28/h2-14,20-23H,1H3/t20-,21-,22+,23+,26?/m0/s1
InChIKeySBQMLMQHENYQIL-ICBUWDOMSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate with MolForge

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Related Compounds

(5S,12S,13S)-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaen-3-one
CID 132547890
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
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methyl (2S,3S)-1-acetyl-2-phenyl-2,3-dihydroindole-3-carboxylate
CID 11652283
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135038329
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate
CID 163132181
methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate
CID 10834876
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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate?
The IUPAC name of methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate (CID 132547888) is methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate.
What is the SMILES notation for methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate?
The canonical SMILES for methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate is COC(=O)[C@H]1C(=O)OC23c4ccccc4[C@H](c4ccccc4)[C@H]2c2ccccc2[C@H]13.
What is the InChIKey of methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate?
The InChIKey is SBQMLMQHENYQIL-ICBUWDOMSA-N. The full InChI is InChI=1S/C26H20O4/c1-29-24(27)21-23-17-12-6-5-11-16(17)22-20(15-9-3-2-4-10-15)18-13-7-8-14-19(18)26(22,23)30-25(21)28/h2-14,20-23H,1H3/t20-,21-,22+,23+,26?/m0/s1.
What are the key properties of methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate?
methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,12S,13S)-3-oxo-13-phenyl-2-oxapentacyclo[10.7.0.01,5.06,11.014,19]nonadeca-6,8,10,14,16,18-hexaene-4-carboxylate is sourced from PubChem (CID 132547888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).