15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one

C25H20O5 — CID 153465153

IUPAC15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
SMILESCOCCOCOc1cc2ccccc2c2c1c(=O)oc1ccc3ccccc3c12
InChIInChI=1S/C25H20O5/c1-27-12-13-28-15-29-21-14-17-7-3-5-9-19(17)23-22-18-8-4-2-6-16(18)10-11-20(22)30-25(26)24(21)23/h2-11,14H,12-13,15H2,1H3
InChIKeySYGPSNULYAFWPO-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.25
Rot. Bonds6

About 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one

15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one (PubChem CID 153465153) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one.

Molecular Properties

Compound Name15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
PubChem CID153465153
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
SMILESCOCCOCOc1cc2ccccc2c2c1c(=O)oc1ccc3ccccc3c12
InChIInChI=1S/C25H20O5/c1-27-12-13-28-15-29-21-14-17-7-3-5-9-19(17)23-22-18-8-4-2-6-16(18)10-11-20(22)30-25(26)24(21)23/h2-11,14H,12-13,15H2,1H3
InChIKeySYGPSNULYAFWPO-UHFFFAOYSA-N
XLogP5.25
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methoxyethoxymethoxy)naphthalene-2-carboxylic acid
CID 68977043
8-methoxynaphtho[1,2-c]chromen-5-one
CID 118617567
17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
CID 118531175
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
CID 86228251
17,18,22,23-tetramethyl-14,26-dioxanonacyclo[19.16.0.02,19.03,16.04,13.05,10.024,37.027,36.030,35]heptatriaconta-1(21),2(19),3(16),4(13),5,7,9,11,17,22,24(37),27(36),28,30,32,34-hexadecaene-15,20,25-trione
CID 101479276
naphtho[1,2-c]chromen-5-one
CID 102526290
6-bromo-1-[6-bromo-2-(2-methoxyethoxymethoxy)naphthalen-1-yl]-2-(2-methoxyethoxymethoxy)naphthalene
CID 139199177
1-bromo-2-(2-methoxyethoxymethoxy)benzene
CID 16655302
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
7-methoxy-4-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),5(10),6,8,12,15,17,19,21-decaen-3-one
CID 118617487
1,2-dimethoxy-3-(2-methoxyethoxymethoxy)benzene
CID 54272743

Frequently Asked Questions

What is the IUPAC name of 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The IUPAC name of 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one (CID 153465153) is 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one.
What is the SMILES notation for 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The canonical SMILES for 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one is COCCOCOc1cc2ccccc2c2c1c(=O)oc1ccc3ccccc3c12.
What is the InChIKey of 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The InChIKey is SYGPSNULYAFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-27-12-13-28-15-29-21-14-17-7-3-5-9-19(17)23-22-18-8-4-2-6-16(18)10-11-20(22)30-25(26)24(21)23/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one has a molecular weight of 400.43 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-methoxyethoxymethoxy)-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one is sourced from PubChem (CID 153465153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).