3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol

C21H13Br3O — CID 154716664

IUPAC3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol
SMILESCC12c3cccc(Br)c3C(O)(c3c(Br)cccc31)c1c(Br)cccc12
InChIInChI=1S/C21H13Br3O/c1-20-11-5-2-8-14(22)17(11)21(25,18-12(20)6-3-9-15(18)23)19-13(20)7-4-10-16(19)24/h2-10,25H,1H3
InChIKeyPHNOELCSRYKMJH-UHFFFAOYSA-N
MW521.05 g/mol
LogP6.24
Rot. Bonds

About 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol

3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol (PubChem CID 154716664) has the molecular formula C21H13Br3O and a molecular weight of 521.05 g/mol. Its IUPAC name is 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol.

Molecular Properties

Compound Name3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol
PubChem CID154716664
Molecular FormulaC21H13Br3O
Molecular Weight521.05 g/mol
Exact Mass517.85
IUPAC Name3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol
SMILESCC12c3cccc(Br)c3C(O)(c3c(Br)cccc31)c1c(Br)cccc12
InChIInChI=1S/C21H13Br3O/c1-20-11-5-2-8-14(22)17(11)21(25,18-12(20)6-3-9-15(18)23)19-13(20)7-4-10-16(19)24/h2-10,25H,1H3
InChIKeyPHNOELCSRYKMJH-UHFFFAOYSA-N
XLogP6.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.05
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol?
The IUPAC name of 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol (CID 154716664) is 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol.
What is the SMILES notation for 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol?
The canonical SMILES for 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol is CC12c3cccc(Br)c3C(O)(c3c(Br)cccc31)c1c(Br)cccc12.
What is the InChIKey of 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol?
The InChIKey is PHNOELCSRYKMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br3O/c1-20-11-5-2-8-14(22)17(11)21(25,18-12(20)6-3-9-15(18)23)19-13(20)7-4-10-16(19)24/h2-10,25H,1H3.
What are the key properties of 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol?
3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol has a molecular weight of 521.05 g/mol, XLogP of 6.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,16-tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol is sourced from PubChem (CID 154716664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).