18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one

C35H26O6 — CID 15451149

IUPAC18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4c5ccc(OC)cc5c(=O)oc4c4ccccc34)O2)cc1
InChIInChI=1S/C35H26O6/c1-37-23-12-8-21(9-13-23)35(22-10-14-24(38-2)15-11-22)19-18-29-26-6-4-5-7-28(26)32-31(33(29)41-35)27-17-16-25(39-3)20-30(27)34(36)40-32/h4-20H,1-3H3
InChIKeyRYVGWZFTVIKTKK-UHFFFAOYSA-N
MW542.59 g/mol
LogP7.47
Rot. Bonds5

About 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one

18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one (PubChem CID 15451149) has the molecular formula C35H26O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one.

Molecular Properties

Compound Name18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one
PubChem CID15451149
Molecular FormulaC35H26O6
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4c5ccc(OC)cc5c(=O)oc4c4ccccc34)O2)cc1
InChIInChI=1S/C35H26O6/c1-37-23-12-8-21(9-13-23)35(22-10-14-24(38-2)15-11-22)19-18-29-26-6-4-5-7-28(26)32-31(33(29)41-35)27-17-16-25(39-3)20-30(27)34(36)40-32/h4-20H,1-3H3
InChIKeyRYVGWZFTVIKTKK-UHFFFAOYSA-N
XLogP7.47
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one with MolForge

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Related Compounds

5,5-bis(4-methoxyphenyl)-6,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-one
CID 15451135
4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
CID 4316919
4-(4-methoxyphenyl)-4-phenyl-3,21-dioxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 11510781
11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one
CID 22121525
10,10-bis(4-methoxyphenyl)-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,13,15-hexaen-5-one
CID 15508915
17-(4-methoxyphenyl)-17-(4-methylsulfanylphenyl)-21-phenoxy-16-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,18,20-decaene
CID 170543903
2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylic acid
CID 156852926
8-methoxy-3,3-bis(4-phenylphenyl)benzo[f]chromene
CID 15333406
18-methoxy-10,10-bis(4-methoxyphenyl)-21,21-dimethyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),11,15(20),16,18-nonaene
CID 12994769
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
8-methoxy-3-phenyl-3-(4-phenylphenyl)benzo[f]chromene
CID 15331134

Frequently Asked Questions

What is the IUPAC name of 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one?
The IUPAC name of 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one (CID 15451149) is 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one.
What is the SMILES notation for 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one?
The canonical SMILES for 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4c5ccc(OC)cc5c(=O)oc4c4ccccc34)O2)cc1.
What is the InChIKey of 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one?
The InChIKey is RYVGWZFTVIKTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O6/c1-37-23-12-8-21(9-13-23)35(22-10-14-24(38-2)15-11-22)19-18-29-26-6-4-5-7-28(26)32-31(33(29)41-35)27-17-16-25(39-3)20-30(27)34(36)40-32/h4-20H,1-3H3.
What are the key properties of 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one?
18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one has a molecular weight of 542.59 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-11,11-bis(4-methoxyphenyl)-12,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-21-one is sourced from PubChem (CID 15451149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).