4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

C22H22O6 — CID 102495295

IUPAC4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESCOCCOc1ccc2c(c1)C1C(=O)C(=O)C2c2cc(OCCOC)ccc21
InChIInChI=1S/C22H22O6/c1-25-7-9-27-13-3-5-15-17(11-13)19-16-6-4-14(28-10-8-26-2)12-18(16)20(15)22(24)21(19)23/h3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyDFKBMJBREIMIHW-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.47
Rot. Bonds8

About 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (PubChem CID 102495295) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.

Molecular Properties

Compound Name4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
PubChem CID102495295
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESCOCCOc1ccc2c(c1)C1C(=O)C(=O)C2c2cc(OCCOC)ccc21
InChIInChI=1S/C22H22O6/c1-25-7-9-27-13-3-5-15-17(11-13)19-16-6-4-14(28-10-8-26-2)12-18(16)20(15)22(24)21(19)23/h3-6,11-12,19-20H,7-10H2,1-2H3
InChIKeyDFKBMJBREIMIHW-UHFFFAOYSA-N
XLogP2.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-hydroxyimino-6-(2-methoxyethoxy)-3H-inden-1-one
CID 154051691
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
4,6,10,12,16,18,22,24-octamethoxy-2,8,14,20-tetrakis[4-(2-methoxyethoxy)phenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102016946
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491
(4S)-4-(5-chlorothiophen-2-yl)-7-(2-methoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 95136942
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene
CID 58083361
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
2-fluoro-5-(2-methoxyethoxy)phenol
CID 125116238
2-chloro-4-(2-methoxyethoxy)phenol
CID 125116302

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The IUPAC name of 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (CID 102495295) is 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.
What is the SMILES notation for 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The canonical SMILES for 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is COCCOc1ccc2c(c1)C1C(=O)C(=O)C2c2cc(OCCOC)ccc21.
What is the InChIKey of 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The InChIKey is DFKBMJBREIMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-25-7-9-27-13-3-5-15-17(11-13)19-16-6-4-14(28-10-8-26-2)12-18(16)20(15)22(24)21(19)23/h3-6,11-12,19-20H,7-10H2,1-2H3.
What are the key properties of 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione has a molecular weight of 382.41 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(2-methoxyethoxy)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is sourced from PubChem (CID 102495295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).