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

C30H26O4 — CID 146221041

IUPAC14-(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
SMILESCCC1CCC(C2C(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2=O)C1
InChIInChI=1S/C30H26O4/c1-2-18-11-12-21(17-18)26-29(31)33-24-15-13-19-7-3-5-9-22(19)27(24)28-23-10-6-4-8-20(23)14-16-25(28)34-30(26)32/h3-10,13-16,18,21,26H,2,11-12,17H2,1H3
InChIKeyCFQUMQZITIFZID-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.93
Rot. Bonds2

About 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

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 (PubChem CID 146221041) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID146221041
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name14-(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
SMILESCCC1CCC(C2C(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2=O)C1
InChIInChI=1S/C30H26O4/c1-2-18-11-12-21(17-18)26-29(31)33-24-15-13-19-7-3-5-9-22(19)27(24)28-23-10-6-4-8-20(23)14-16-25(28)34-30(26)32/h3-10,13-16,18,21,26H,2,11-12,17H2,1H3
InChIKeyCFQUMQZITIFZID-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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CCC(C2C(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2=O)C1.
What is the InChIKey of 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?
The InChIKey is CFQUMQZITIFZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-2-18-11-12-21(17-18)26-29(31)33-24-15-13-19-7-3-5-9-22(19)27(24)28-23-10-6-4-8-20(23)14-16-25(28)34-30(26)32/h3-10,13-16,18,21,26H,2,11-12,17H2,1H3.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 146221041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).