(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione

C26H18O6 — CID 26815278

IUPAC(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione
SMILESCOc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@H]2C=CC=C[C@@H]2OC3=O)cc1
InChIInChI=1S/C26H18O6/c1-29-15-12-10-14(11-13-15)20-21-23(16-6-2-4-8-18(16)30-25(21)27)32-24-17-7-3-5-9-19(17)31-26(28)22(20)24/h2-13,16,18,20H,1H3/t16-,18-,20+/m0/s1
InChIKeyRXPQRHFMXYPCME-XKGZKEIXSA-N
MW426.42 g/mol
LogP4.25
Rot. Bonds2

About (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione

(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione (PubChem CID 26815278) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione.

Molecular Properties

Compound Name(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione
PubChem CID26815278
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione
SMILESCOc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@H]2C=CC=C[C@@H]2OC3=O)cc1
InChIInChI=1S/C26H18O6/c1-29-15-12-10-14(11-13-15)20-21-23(16-6-2-4-8-18(16)30-25(21)27)32-24-17-7-3-5-9-19(17)31-26(28)22(20)24/h2-13,16,18,20H,1H3/t16-,18-,20+/m0/s1
InChIKeyRXPQRHFMXYPCME-XKGZKEIXSA-N
XLogP4.25
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 122378677
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 10938218
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
15-methyl-11-phenyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
CID 11840825
7-(4-phenylphenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
CID 122214288
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
(2S,3R)-N-(4-methoxyphenyl)-4-oxo-3-(4-propan-2-ylphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97425547
(2R,3R)-N-(4-methoxyphenyl)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423987
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077

Frequently Asked Questions

What is the IUPAC name of (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione?
The IUPAC name of (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione (CID 26815278) is (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione.
What is the SMILES notation for (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione?
The canonical SMILES for (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione is COc1ccc([C@@H]2C3=C(Oc4c2c(=O)oc2ccccc42)[C@H]2C=CC=C[C@@H]2OC3=O)cc1.
What is the InChIKey of (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione?
The InChIKey is RXPQRHFMXYPCME-XKGZKEIXSA-N. The full InChI is InChI=1S/C26H18O6/c1-29-15-12-10-14(11-13-15)20-21-23(16-6-2-4-8-18(16)30-25(21)27)32-24-17-7-3-5-9-19(17)31-26(28)22(20)24/h2-13,16,18,20H,1H3/t16-,18-,20+/m0/s1.
What are the key properties of (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione?
(13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione has a molecular weight of 426.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S,22S)-13-(4-methoxyphenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,18,20-heptaene-11,15-dione is sourced from PubChem (CID 26815278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).