14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene

C33H36O2 — CID 123556849

IUPAC14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene
SMILESCCCC1CCC(C2COc3ccc4c(c3-c3c(ccc5ccccc35)OC2)C=CCC=C4)CC1
InChIInChI=1S/C33H36O2/c1-2-8-23-13-15-24(16-14-23)27-21-34-30-19-17-25-9-4-3-5-11-28(25)32(30)33-29-12-7-6-10-26(29)18-20-31(33)35-22-27/h4-7,9-12,17-20,23-24,27H,2-3,8,13-16,21-22H2,1H3
InChIKeyMVUQVXBCCUJYJT-UHFFFAOYSA-N
MW464.65 g/mol
LogP8.93
Rot. Bonds3

About 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene

14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene (PubChem CID 123556849) has the molecular formula C33H36O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene.

Molecular Properties

Compound Name14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene
PubChem CID123556849
Molecular FormulaC33H36O2
Molecular Weight464.65 g/mol
Exact Mass464.27
IUPAC Name14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene
SMILESCCCC1CCC(C2COc3ccc4c(c3-c3c(ccc5ccccc35)OC2)C=CCC=C4)CC1
InChIInChI=1S/C33H36O2/c1-2-8-23-13-15-24(16-14-23)27-21-34-30-19-17-25-9-4-3-5-11-28(25)32(30)33-29-12-7-6-10-26(29)18-20-31(33)35-22-27/h4-7,9-12,17-20,23-24,27H,2-3,8,13-16,21-22H2,1H3
InChIKeyMVUQVXBCCUJYJT-UHFFFAOYSA-N
XLogP8.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene with MolForge

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Related Compounds

14-(2-propylcyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 146221075
14-(4-pentylcyclohexyl)-5,23-bis[4-(4-propylcyclohexyl)phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaene
CID 135351713
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 146221086
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
5,23-dimethoxy-14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaene
CID 145288819
12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene
CID 142579162
14-(3-ethylcyclopentyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene-13,15-dione
CID 146221041
12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane
CID 142579161
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260

Frequently Asked Questions

What is the IUPAC name of 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene?
The IUPAC name of 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene (CID 123556849) is 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene.
What is the SMILES notation for 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene?
The canonical SMILES for 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene is CCCC1CCC(C2COc3ccc4c(c3-c3c(ccc5ccccc35)OC2)C=CCC=C4)CC1.
What is the InChIKey of 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene?
The InChIKey is MVUQVXBCCUJYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O2/c1-2-8-23-13-15-24(16-14-23)27-21-34-30-19-17-25-9-4-3-5-11-28(25)32(30)33-29-12-7-6-10-26(29)18-20-31(33)35-22-27/h4-7,9-12,17-20,23-24,27H,2-3,8,13-16,21-22H2,1H3.
What are the key properties of 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene?
14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene has a molecular weight of 464.65 g/mol, XLogP of 8.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene is sourced from PubChem (CID 123556849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).