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

C34H24O5 — CID 15451135

IUPAC5,5-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4ccccc4c4c3oc(=O)c3ccccc34)O2)cc1
InChIInChI=1S/C34H24O5/c1-36-23-15-11-21(12-16-23)34(22-13-17-24(37-2)18-14-22)20-19-29-31(39-34)27-9-5-3-7-25(27)30-26-8-4-6-10-28(26)33(35)38-32(29)30/h3-20H,1-2H3
InChIKeyYBGQMVOQOOCGRN-UHFFFAOYSA-N
MW512.56 g/mol
LogP7.47
Rot. Bonds4

About 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

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 (PubChem CID 15451135) has the molecular formula C34H24O5 and a molecular weight of 512.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5-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
PubChem CID15451135
Molecular FormulaC34H24O5
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC Name5,5-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4ccccc4c4c3oc(=O)c3ccccc34)O2)cc1
InChIInChI=1S/C34H24O5/c1-36-23-15-11-21(12-16-23)34(22-13-17-24(37-2)18-14-22)20-19-29-31(39-34)27-9-5-3-7-25(27)30-26-8-4-6-10-28(26)33(35)38-32(29)30/h3-20H,1-2H3
InChIKeyYBGQMVOQOOCGRN-UHFFFAOYSA-N
XLogP7.47
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(c4ccccc4c4c3oc(=O)c3ccccc34)O2)cc1.
What is the InChIKey of 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?
The InChIKey is YBGQMVOQOOCGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O5/c1-36-23-15-11-21(12-16-23)34(22-13-17-24(37-2)18-14-22)20-19-29-31(39-34)27-9-5-3-7-25(27)30-26-8-4-6-10-28(26)33(35)38-32(29)30/h3-20H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 512.56 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15451135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).