12-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),11,15,17,19-nonaene

C37H32O4 — CID 138622366

IUPAC12-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),11,15,17,19-nonaene
SMILESCOC1=CC(c2ccc(OC)cc2)(c2ccc(OC)cc2)Oc2c1c1c(c3ccccc23)C(C)(C)c2ccccc2-1
InChIInChI=1S/C37H32O4/c1-36(2)30-13-9-8-12-29(30)32-33-31(40-5)22-37(23-14-18-25(38-3)19-15-23,24-16-20-26(39-4)21-17-24)41-35(33)28-11-7-6-10-27(28)34(32)36/h6-22H,1-5H3
InChIKeyXRYJVUDGONJNPV-UHFFFAOYSA-N
MW540.66 g/mol
LogP8.49
Rot. Bonds5

About 12-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),11,15,17,19-nonaene

12-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),11,15,17,19-nonaene (PubChem CID 138622366) has the molecular formula C37H32O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 12-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),11,15,17,19-nonaene.

Molecular Properties

Compound Name12-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),11,15,17,19-nonaene
PubChem CID138622366
Molecular FormulaC37H32O4
Molecular Weight540.66 g/mol
Exact Mass540.23
IUPAC Name12-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),11,15,17,19-nonaene
SMILESCOC1=CC(c2ccc(OC)cc2)(c2ccc(OC)cc2)Oc2c1c1c(c3ccccc23)C(C)(C)c2ccccc2-1
InChIInChI=1S/C37H32O4/c1-36(2)30-13-9-8-12-29(30)32-33-31(40-5)22-37(23-14-18-25(38-3)19-15-23,24-16-20-26(39-4)21-17-24)41-35(33)28-11-7-6-10-27(28)34(32)36/h6-22H,1-5H3
InChIKeyXRYJVUDGONJNPV-UHFFFAOYSA-N
XLogP8.49
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 ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-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),11,15,17,19-nonaene with MolForge

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Related Compounds

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
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
5-dibenzothiophen-2-yl-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-nonaene
CID 168851849
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
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
5-(9,9-dimethylfluoren-2-yl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 168851865
2-[4-[10,11-dimethoxy-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]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169290879
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
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21-[[6-[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]phenanthren-2-yl]methyl]-21-methyl-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 170017892
2,2-bis(4-methoxyphenyl)-4-phenylbenzo[h]chromene
CID 11730383

Frequently Asked Questions

What is the IUPAC name of 12-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),11,15,17,19-nonaene?
The IUPAC name of 12-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),11,15,17,19-nonaene (CID 138622366) is 12-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),11,15,17,19-nonaene.
What is the SMILES notation for 12-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),11,15,17,19-nonaene?
The canonical SMILES for 12-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),11,15,17,19-nonaene is COC1=CC(c2ccc(OC)cc2)(c2ccc(OC)cc2)Oc2c1c1c(c3ccccc23)C(C)(C)c2ccccc2-1.
What is the InChIKey of 12-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),11,15,17,19-nonaene?
The InChIKey is XRYJVUDGONJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O4/c1-36(2)30-13-9-8-12-29(30)32-33-31(40-5)22-37(23-14-18-25(38-3)19-15-23,24-16-20-26(39-4)21-17-24)41-35(33)28-11-7-6-10-27(28)34(32)36/h6-22H,1-5H3.
What are the key properties of 12-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),11,15,17,19-nonaene?
12-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),11,15,17,19-nonaene has a molecular weight of 540.66 g/mol, XLogP of 8.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-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),11,15,17,19-nonaene is sourced from PubChem (CID 138622366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).