1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C24H18O2 — CID 15498245

IUPAC1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESC#CC12c3ccccc3C(c3ccccc31)c1c(OC)ccc(OC)c12
InChIInChI=1S/C24H18O2/c1-4-24-17-11-7-5-9-15(17)21(16-10-6-8-12-18(16)24)22-19(25-2)13-14-20(26-3)23(22)24/h1,5-14,21H,2-3H3
InChIKeyNKLXJVGFLWXNSH-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.48
Rot. Bonds2

About 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 15498245) has the molecular formula C24H18O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID15498245
Molecular FormulaC24H18O2
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESC#CC12c3ccccc3C(c3ccccc31)c1c(OC)ccc(OC)c12
InChIInChI=1S/C24H18O2/c1-4-24-17-11-7-5-9-15(17)21(16-10-6-8-12-18(16)24)22-19(25-2)13-14-20(26-3)23(22)24/h1,5-14,21H,2-3H3
InChIKeyNKLXJVGFLWXNSH-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Related Compounds

1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15148301
1-ethynyl-3-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 101077189
13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
CID 14811251
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
1-(4,5-dimethoxy-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-4,5-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15362649
2-[2-(4-methoxy-10,10-dimethyl-9H-anthracen-9-yl)phenyl]propan-2-ol
CID 12596242
2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 2751882
2-[(1S,8R)-6-(dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile
CID 11868553
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
[6-(4-methoxybenzoyl)oxy-8-[[4-(trifluoromethyl)phenyl]methyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl] 4-methoxybenzoate
CID 11456792

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 15498245) is 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is C#CC12c3ccccc3C(c3ccccc31)c1c(OC)ccc(OC)c12.
What is the InChIKey of 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is NKLXJVGFLWXNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2/c1-4-24-17-11-7-5-9-15(17)21(16-10-6-8-12-18(16)24)22-19(25-2)13-14-20(26-3)23(22)24/h1,5-14,21H,2-3H3.
What are the key properties of 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 338.41 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 15498245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).