(9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol

C22H26Br2O6 — CID 3001688

IUPAC(9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol
SMILESCOc1c(O)c(Br)c2c(c1OC)-c1c(c(Br)c(O)c(OC)c1OC)C[C@H](C)[C@H](C)C2
InChIInChI=1S/C22H26Br2O6/c1-9-7-11-13(19(27-3)21(29-5)17(25)15(11)23)14-12(8-10(9)2)16(24)18(26)22(30-6)20(14)28-4/h9-10,25-26H,7-8H2,1-6H3/t9-,10+
InChIKeyUTFQCHCDBNLMIW-AOOOYVTPSA-N
MW546.25 g/mol
LogP5.70
Rot. Bonds4

About (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol

(9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol (PubChem CID 3001688) has the molecular formula C22H26Br2O6 and a molecular weight of 546.25 g/mol. Its IUPAC name is (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol.

Molecular Properties

Compound Name(9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol
PubChem CID3001688
Molecular FormulaC22H26Br2O6
Molecular Weight546.25 g/mol
Exact Mass544.01
IUPAC Name(9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol
SMILESCOc1c(O)c(Br)c2c(c1OC)-c1c(c(Br)c(O)c(OC)c1OC)C[C@H](C)[C@H](C)C2
InChIInChI=1S/C22H26Br2O6/c1-9-7-11-13(19(27-3)21(29-5)17(25)15(11)23)14-12(8-10(9)2)16(24)18(26)22(30-6)20(14)28-4/h9-10,25-26H,7-8H2,1-6H3/t9-,10+
InChIKeyUTFQCHCDBNLMIW-AOOOYVTPSA-N
XLogP5.70
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.25
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol?
The IUPAC name of (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol (CID 3001688) is (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol.
What is the SMILES notation for (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol?
The canonical SMILES for (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol is COc1c(O)c(Br)c2c(c1OC)-c1c(c(Br)c(O)c(OC)c1OC)C[C@H](C)[C@H](C)C2.
What is the InChIKey of (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol?
The InChIKey is UTFQCHCDBNLMIW-AOOOYVTPSA-N. The full InChI is InChI=1S/C22H26Br2O6/c1-9-7-11-13(19(27-3)21(29-5)17(25)15(11)23)14-12(8-10(9)2)16(24)18(26)22(30-6)20(14)28-4/h9-10,25-26H,7-8H2,1-6H3/t9-,10+.
What are the key properties of (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol?
(9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol has a molecular weight of 546.25 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-6,13-dibromo-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,14-diol is sourced from PubChem (CID 3001688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).