6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione

C26H18Br2O5 — CID 102236749

IUPAC6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
SMILESCOc1cc2c(cc1Br)CCc1c3c(c4c(c1-2)-c1cc(OC)c(Br)cc1CC4)C(=O)OC3=O
InChIInChI=1S/C26H18Br2O5/c1-31-19-9-15-11(7-17(19)27)3-5-13-21(15)22-14(24-23(13)25(29)33-26(24)30)6-4-12-8-18(28)20(32-2)10-16(12)22/h7-10H,3-6H2,1-2H3
InChIKeyDOQICQVCZCRWAJ-UHFFFAOYSA-N
MW570.23 g/mol
LogP6.07
Rot. Bonds2

About 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione

6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione (PubChem CID 102236749) has the molecular formula C26H18Br2O5 and a molecular weight of 570.23 g/mol. Its IUPAC name is 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione.

Molecular Properties

Compound Name6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
PubChem CID102236749
Molecular FormulaC26H18Br2O5
Molecular Weight570.23 g/mol
Exact Mass567.95
IUPAC Name6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione
SMILESCOc1cc2c(cc1Br)CCc1c3c(c4c(c1-2)-c1cc(OC)c(Br)cc1CC4)C(=O)OC3=O
InChIInChI=1S/C26H18Br2O5/c1-31-19-9-15-11(7-17(19)27)3-5-13-21(15)22-14(24-23(13)25(29)33-26(24)30)6-4-12-8-18(28)20(32-2)10-16(12)22/h7-10H,3-6H2,1-2H3
InChIKeyDOQICQVCZCRWAJ-UHFFFAOYSA-N
XLogP6.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.23
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
The IUPAC name of 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione (CID 102236749) is 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione.
What is the SMILES notation for 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
The canonical SMILES for 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione is COc1cc2c(cc1Br)CCc1c3c(c4c(c1-2)-c1cc(OC)c(Br)cc1CC4)C(=O)OC3=O.
What is the InChIKey of 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
The InChIKey is DOQICQVCZCRWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2O5/c1-31-19-9-15-11(7-17(19)27)3-5-13-21(15)22-14(24-23(13)25(29)33-26(24)30)6-4-12-8-18(28)20(32-2)10-16(12)22/h7-10H,3-6H2,1-2H3.
What are the key properties of 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione?
6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione has a molecular weight of 570.23 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,22-dibromo-5,23-dimethoxy-14-oxahexacyclo[15.8.0.02,11.03,8.012,16.020,25]pentacosa-1(17),2(11),3,5,7,12(16),20,22,24-nonaene-13,15-dione is sourced from PubChem (CID 102236749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).