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

C29H22O5 — CID 15508915

IUPAC10,10-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)COC4=O)cc1
InChIInChI=1S/C29H22O5/c1-31-20-11-7-18(8-12-20)29(19-9-13-21(32-2)14-10-19)16-15-24-26-25(17-33-28(26)30)22-5-3-4-6-23(22)27(24)34-29/h3-16H,17H2,1-2H3
InChIKeySPEYMFHZGAPQAW-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.88
Rot. Bonds4

About 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

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 (PubChem CID 15508915) has the molecular formula C29H22O5 and a molecular weight of 450.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,10-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
PubChem CID15508915
Molecular FormulaC29H22O5
Molecular Weight450.49 g/mol
Exact Mass450.15
IUPAC Name10,10-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)COC4=O)cc1
InChIInChI=1S/C29H22O5/c1-31-20-11-7-18(8-12-20)29(19-9-13-21(32-2)14-10-19)16-15-24-26-25(17-33-28(26)30)22-5-3-4-6-23(22)27(24)34-29/h3-16H,17H2,1-2H3
InChIKeySPEYMFHZGAPQAW-UHFFFAOYSA-N
XLogP5.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
10-(4-methoxyphenyl)-25,25-dimethyl-10-phenyl-9-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8(13),11,15(24),16,18,20,22-undecaene
CID 22717430
methyl 4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]benzoate
CID 168851900
methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
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
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate
CID 15508794
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)COC4=O)cc1.
What is the InChIKey of 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?
The InChIKey is SPEYMFHZGAPQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O5/c1-31-20-11-7-18(8-12-20)29(19-9-13-21(32-2)14-10-19)16-15-24-26-25(17-33-28(26)30)22-5-3-4-6-23(22)27(24)34-29/h3-16H,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 450.49 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15508915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).