13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one

C28H22O5 — CID 102492856

IUPAC13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
SMILESC=C(C)COc1ccc(C23CC(c4ccccc4O2)c2c(c4ccccc4oc2=O)O3)cc1
InChIInChI=1S/C28H22O5/c1-17(2)16-30-19-13-11-18(12-14-19)28-15-22(20-7-3-6-10-24(20)32-28)25-26(33-28)21-8-4-5-9-23(21)31-27(25)29/h3-14,22H,1,15-16H2,2H3
InChIKeyNGQURWSQIGBEBJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.91
Rot. Bonds4

About 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one

13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one (PubChem CID 102492856) has the molecular formula C28H22O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one.

Molecular Properties

Compound Name13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
PubChem CID102492856
Molecular FormulaC28H22O5
Molecular Weight438.48 g/mol
Exact Mass438.15
IUPAC Name13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
SMILESC=C(C)COc1ccc(C23CC(c4ccccc4O2)c2c(c4ccccc4oc2=O)O3)cc1
InChIInChI=1S/C28H22O5/c1-17(2)16-30-19-13-11-18(12-14-19)28-15-22(20-7-3-6-10-24(20)32-28)25-26(33-28)21-8-4-5-9-23(21)31-27(25)29/h3-14,22H,1,15-16H2,2H3
InChIKeyNGQURWSQIGBEBJ-UHFFFAOYSA-N
XLogP5.91
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one 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

17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one
CID 12735698
(2R,3R)-3-[4-(2-methylprop-2-enoxy)phenyl]-4-oxo-N-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423872
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
methyl (4S)-4-(furan-2-yl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914999
(2S,3S)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424920
methyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 134944898
methyl (4R)-2-hydroxy-4-(4-nitrophenyl)-5-oxo-3,4-dihydropyrano[3,2-c]chromene-2-carboxylate
CID 46914997
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972
13-thiophen-3-yl-4,12,21-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one
CID 74340005
2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]pyrrolidine
CID 117335007
(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
CID 12993495

Frequently Asked Questions

What is the IUPAC name of 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
The IUPAC name of 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one (CID 102492856) is 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one.
What is the SMILES notation for 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
The canonical SMILES for 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one is C=C(C)COc1ccc(C23CC(c4ccccc4O2)c2c(c4ccccc4oc2=O)O3)cc1.
What is the InChIKey of 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
The InChIKey is NGQURWSQIGBEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O5/c1-17(2)16-30-19-13-11-18(12-14-19)28-15-22(20-7-3-6-10-24(20)32-28)25-26(33-28)21-8-4-5-9-23(21)31-27(25)29/h3-14,22H,1,15-16H2,2H3.
What are the key properties of 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one?
13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one has a molecular weight of 438.48 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(2-methylprop-2-enoxy)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15,17,19-heptaen-3-one is sourced from PubChem (CID 102492856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).