14-(2-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

C30H26O4 — CID 146221039

IUPAC14-(2-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
SMILESCCC1CCCC1C1C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1=O
InChIInChI=1S/C30H26O4/c1-2-18-10-7-13-21(18)28-29(31)33-24-16-14-19-8-3-5-11-22(19)26(24)27-23-12-6-4-9-20(23)15-17-25(27)34-30(28)32/h3-6,8-9,11-12,14-18,21,28H,2,7,10,13H2,1H3
InChIKeyATTMCFUSRVSWSK-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.93
Rot. Bonds2

About 14-(2-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

14-(2-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 (PubChem CID 146221039) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 14-(2-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.

Molecular Properties

Compound Name14-(2-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
PubChem CID146221039
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name14-(2-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
SMILESCCC1CCCC1C1C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1=O
InChIInChI=1S/C30H26O4/c1-2-18-10-7-13-21(18)28-29(31)33-24-16-14-19-8-3-5-11-22(19)26(24)27-23-12-6-4-9-20(23)15-17-25(27)34-30(28)32/h3-6,8-9,11-12,14-18,21,28H,2,7,10,13H2,1H3
InChIKeyATTMCFUSRVSWSK-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 14-(2-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 with MolForge

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Related Compounds

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
(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920
9-oxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),13,15,17,19-pentaene-8,10-dione
CID 4147646
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
(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione
CID 98159910
(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126342301
13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074
(3S,3aS,7aR)-3-naphthalen-1-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 101352887
(39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione
CID 135800174
18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
CID 10436769
(4S,5S,9R,10R)-4-(1,3-benzodioxol-5-yl)-7-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126338198
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

Frequently Asked Questions

What is the IUPAC name of 14-(2-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?
The IUPAC name of 14-(2-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 146221039) is 14-(2-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.
What is the SMILES notation for 14-(2-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?
The canonical SMILES for 14-(2-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 is CCC1CCCC1C1C(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1=O.
What is the InChIKey of 14-(2-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?
The InChIKey is ATTMCFUSRVSWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-2-18-10-7-13-21(18)28-29(31)33-24-16-14-19-8-3-5-11-22(19)26(24)27-23-12-6-4-9-20(23)15-17-25(27)34-30(28)32/h3-6,8-9,11-12,14-18,21,28H,2,7,10,13H2,1H3.
What are the key properties of 14-(2-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?
14-(2-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 has a molecular weight of 450.53 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-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 is sourced from PubChem (CID 146221039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).