10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

C38H34O2 — CID 118178854

IUPAC10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
SMILESCc1ccc(C2(c3ccc(OC(C)C)cc3)C=Cc3c4c(c5ccc(C)cc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C38H34O2/c1-24(2)39-30-17-15-29(16-18-30)38(28-13-9-25(3)10-14-28)22-21-34-32-20-12-27-7-5-6-8-31(27)36(32)33-19-11-26(4)23-35(33)37(34)40-38/h5-11,13-19,21-24H,12,20H2,1-4H3
InChIKeySHMMTOFQFKGXAV-UHFFFAOYSA-N
MW522.69 g/mol
LogP9.36
Rot. Bonds4

About 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (PubChem CID 118178854) has the molecular formula C38H34O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.

Molecular Properties

Compound Name10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
PubChem CID118178854
Molecular FormulaC38H34O2
Molecular Weight522.69 g/mol
Exact Mass522.26
IUPAC Name10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
SMILESCc1ccc(C2(c3ccc(OC(C)C)cc3)C=Cc3c4c(c5ccc(C)cc5c3O2)-c2ccccc2CC4)cc1
InChIInChI=1S/C38H34O2/c1-24(2)39-30-17-15-29(16-18-30)38(28-13-9-25(3)10-14-28)22-21-34-32-20-12-27-7-5-6-8-31(27)36(32)33-19-11-26(4)23-35(33)37(34)40-38/h5-11,13-19,21-24H,12,20H2,1-4H3
InChIKeySHMMTOFQFKGXAV-UHFFFAOYSA-N
XLogP9.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
The IUPAC name of 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (CID 118178854) is 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.
What is the SMILES notation for 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
The canonical SMILES for 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is Cc1ccc(C2(c3ccc(OC(C)C)cc3)C=Cc3c4c(c5ccc(C)cc5c3O2)-c2ccccc2CC4)cc1.
What is the InChIKey of 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
The InChIKey is SHMMTOFQFKGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O2/c1-24(2)39-30-17-15-29(16-18-30)38(28-13-9-25(3)10-14-28)22-21-34-32-20-12-27-7-5-6-8-31(27)36(32)33-19-11-26(4)23-35(33)37(34)40-38/h5-11,13-19,21-24H,12,20H2,1-4H3.
What are the key properties of 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene has a molecular weight of 522.69 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 118178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).