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

C37H32O4 — CID 12994769

IUPAC18-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)C(C)(C)c2cc(OC)ccc2-4)cc1
InChIInChI=1S/C37H32O4/c1-36(2)32-22-27(40-5)18-19-30(32)33-31-20-21-37(23-10-14-25(38-3)15-11-23,24-12-16-26(39-4)17-13-24)41-35(31)29-9-7-6-8-28(29)34(33)36/h6-22H,1-5H3
InChIKeyWSIUQUMXHUCHJA-UHFFFAOYSA-N
MW540.66 g/mol
LogP8.52
Rot. Bonds5

About 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

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 (PubChem CID 12994769) has the molecular formula C37H32O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID12994769
Molecular FormulaC37H32O4
Molecular Weight540.66 g/mol
Exact Mass540.23
IUPAC Name18-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)C(C)(C)c2cc(OC)ccc2-4)cc1
InChIInChI=1S/C37H32O4/c1-36(2)32-22-27(40-5)18-19-30(32)33-31-20-21-37(23-10-14-25(38-3)15-11-23,24-12-16-26(39-4)17-13-24)41-35(31)29-9-7-6-8-28(29)34(33)36/h6-22H,1-5H3
InChIKeyWSIUQUMXHUCHJA-UHFFFAOYSA-N
XLogP8.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)C(C)(C)c2cc(OC)ccc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is WSIUQUMXHUCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O4/c1-36(2)32-22-27(40-5)18-19-30(32)33-31-20-21-37(23-10-14-25(38-3)15-11-23,24-12-16-26(39-4)17-13-24)41-35(31)29-9-7-6-8-28(29)34(33)36/h6-22H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 540.66 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12994769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).