9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C22H16O — CID 59403826

IUPAC9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1cc2oc3cc(C)c4ccccc4c3c2c2ccccc12
InChIInChI=1S/C22H16O/c1-13-11-19-21(17-9-5-3-7-15(13)17)22-18-10-6-4-8-16(18)14(2)12-20(22)23-19/h3-12H,1-2H3
InChIKeyBPTVHEAYLWGVHQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP6.51
Rot. Bonds

About 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 59403826) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID59403826
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1cc2oc3cc(C)c4ccccc4c3c2c2ccccc12
InChIInChI=1S/C22H16O/c1-13-11-19-21(17-9-5-3-7-15(13)17)22-18-10-6-4-8-16(18)14(2)12-20(22)23-19/h3-12H,1-2H3
InChIKeyBPTVHEAYLWGVHQ-UHFFFAOYSA-N
XLogP6.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

11-methyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaene
CID 164966033
11-methyl-8-oxatetracyclo[7.6.0.02,7.012,15]pentadeca-1(9),2,4,6,10,12(15)-hexaene-13,14-dione
CID 10728490
9-methyl-27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaene
CID 161172312
1,2-dimethoxy-3-methylxanthen-9-one
CID 174891108
9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263216
19,20-dimethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 154959627
9-N,9-N,15-N,15-N-tetrakis(3-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263218
2,4-dimethylnaphthalene-1-thiol
CID 130390720
10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 154600229
9-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166918306
10-N,21-N-di(dibenzofuran-2-yl)-10-N,21-N-bis(3,4,5-trimethylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-10,21-diamine
CID 155360937
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

Frequently Asked Questions

What is the IUPAC name of 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 59403826) is 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Cc1cc2oc3cc(C)c4ccccc4c3c2c2ccccc12.
What is the InChIKey of 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is BPTVHEAYLWGVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c1-13-11-19-21(17-9-5-3-7-15(13)17)22-18-10-6-4-8-16(18)14(2)12-20(22)23-19/h3-12H,1-2H3.
What are the key properties of 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 296.37 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 59403826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).