11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

C21H14O — CID 144743872

IUPAC11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCc1ccc2c3ccccc3c3oc4ccccc4c3c2c1
InChIInChI=1S/C21H14O/c1-13-10-11-15-14-6-2-3-7-16(14)21-20(18(15)12-13)17-8-4-5-9-19(17)22-21/h2-12H,1H3
InChIKeyGDYWHGPVRUUCRK-UHFFFAOYSA-N
MW282.34 g/mol
LogP6.20
Rot. Bonds

About 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene

11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 144743872) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID144743872
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCc1ccc2c3ccccc3c3oc4ccccc4c3c2c1
InChIInChI=1S/C21H14O/c1-13-10-11-15-14-6-2-3-7-16(14)21-20(18(15)12-13)17-8-4-5-9-19(17)22-21/h2-12H,1H3
InChIKeyGDYWHGPVRUUCRK-UHFFFAOYSA-N
XLogP6.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.34
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

19-methyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 123734566
11,23-dimethyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 144608278
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260388
1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
CID 158243493
14-(3-methylphenyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231120
1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 171416978
5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260427
2,7-dimethyltriphenylene
CID 23261750
9-methylphenanthro[1,2-b][1]benzofuran
CID 158951107
6-methyl-12-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14,16,18-nonaene
CID 118288198
CID 144980824
CID 144980824
ethane;2-methyltriphenylene
CID 91569125

Frequently Asked Questions

What is the IUPAC name of 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene (CID 144743872) is 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene is Cc1ccc2c3ccccc3c3oc4ccccc4c3c2c1.
What is the InChIKey of 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is GDYWHGPVRUUCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O/c1-13-10-11-15-14-6-2-3-7-16(14)21-20(18(15)12-13)17-8-4-5-9-19(17)22-21/h2-12H,1H3.
What are the key properties of 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene?
11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 282.34 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 144743872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).