9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene

C29H24O — CID 153339852

IUPAC9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene
SMILESCC1(C)C2=C(c3ccccc31)c1oc3ccccc3c1C=CC2(C)c1ccccc1
InChIInChI=1S/C29H24O/c1-28(2)23-15-9-7-14-22(23)25-26-21(20-13-8-10-16-24(20)30-26)17-18-29(3,27(25)28)19-11-5-4-6-12-19/h4-18H,1-3H3
InChIKeyZPAYIJQZTBDMAP-UHFFFAOYSA-N
MW388.51 g/mol
LogP7.51
Rot. Bonds1

About 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene

9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene (PubChem CID 153339852) has the molecular formula C29H24O and a molecular weight of 388.51 g/mol. Its IUPAC name is 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene.

Molecular Properties

Compound Name9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene
PubChem CID153339852
Molecular FormulaC29H24O
Molecular Weight388.51 g/mol
Exact Mass388.18
IUPAC Name9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene
SMILESCC1(C)C2=C(c3ccccc31)c1oc3ccccc3c1C=CC2(C)c1ccccc1
InChIInChI=1S/C29H24O/c1-28(2)23-15-9-7-14-22(23)25-26-21(20-13-8-10-16-24(20)30-26)17-18-29(3,27(25)28)19-11-5-4-6-12-19/h4-18H,1-3H3
InChIKeyZPAYIJQZTBDMAP-UHFFFAOYSA-N
XLogP7.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene?
The IUPAC name of 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene (CID 153339852) is 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene.
What is the SMILES notation for 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene?
The canonical SMILES for 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene is CC1(C)C2=C(c3ccccc31)c1oc3ccccc3c1C=CC2(C)c1ccccc1.
What is the InChIKey of 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene?
The InChIKey is ZPAYIJQZTBDMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O/c1-28(2)23-15-9-7-14-22(23)25-26-21(20-13-8-10-16-24(20)30-26)17-18-29(3,27(25)28)19-11-5-4-6-12-19/h4-18H,1-3H3.
What are the key properties of 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene?
9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene has a molecular weight of 388.51 g/mol, XLogP of 7.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,11-trimethyl-11-phenyl-21-oxapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),2(10),3,5,7,12,15,17,19-nonaene is sourced from PubChem (CID 153339852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).