9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C24H18O2 — CID 122366804

IUPAC9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCOc1c(OC)c2ccc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C24H18O2/c1-25-23-19-10-6-5-9-18(19)22-20(24(23)26-2)14-13-16-12-11-15-7-3-4-8-17(15)21(16)22/h3-14H,1-2H3
InChIKeyMKKGBOLFDOTEAV-UHFFFAOYSA-N
MW338.41 g/mol
LogP6.32
Rot. Bonds2

About 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 122366804) has the molecular formula C24H18O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID122366804
Molecular FormulaC24H18O2
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESCOc1c(OC)c2ccc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C24H18O2/c1-25-23-19-10-6-5-9-18(19)22-20(24(23)26-2)14-13-16-12-11-15-7-3-4-8-17(15)21(16)22/h3-14H,1-2H3
InChIKeyMKKGBOLFDOTEAV-UHFFFAOYSA-N
XLogP6.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene with MolForge

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Related Compounds

11,12,21,22-tetramethoxynonacyclo[25.3.1.12,6.03,16.04,13.05,10.017,30.020,29.023,28]dotriaconta-1(31),2(32),3(16),4(13),5,7,9,11,14,17(30),18,20(29),21,23,25,27-hexadecaene
CID 73054883
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 102346383
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
dimethyl picene-13,14-dicarboxylate
CID 101053496
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
benzo[c]phenanthrene;chrysene
CID 161372898
5-methoxybenzo[c]phenanthrene
CID 621003
benzo[e]pyrene
CID 9128
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 122366804) is 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is COc1c(OC)c2ccc3ccc4ccccc4c3c2c2ccccc12.
What is the InChIKey of 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is MKKGBOLFDOTEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2/c1-25-23-19-10-6-5-9-18(19)22-20(24(23)26-2)14-13-16-12-11-15-7-3-4-8-17(15)21(16)22/h3-14H,1-2H3.
What are the key properties of 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 338.41 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 122366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).