(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol

C23H29BrO6 — CID 90671321

IUPAC(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(O)c(OC)c(OC)c(Br)c1C[C@H](C)[C@H](C)C2
InChIInChI=1S/C23H29BrO6/c1-11-8-13-10-15(26-3)20(27-4)21(28-5)16(13)17-14(9-12(11)2)18(24)22(29-6)23(30-7)19(17)25/h10-12,25H,8-9H2,1-7H3/t11-,12+/m1/s1
InChIKeyMUIIULNTPGGEFQ-NEPJUHHUSA-N
MW481.38 g/mol
LogP5.24
Rot. Bonds5

About (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol

(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol (PubChem CID 90671321) has the molecular formula C23H29BrO6 and a molecular weight of 481.38 g/mol. Its IUPAC name is (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol.

Molecular Properties

Compound Name(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
PubChem CID90671321
Molecular FormulaC23H29BrO6
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC Name(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(O)c(OC)c(OC)c(Br)c1C[C@H](C)[C@H](C)C2
InChIInChI=1S/C23H29BrO6/c1-11-8-13-10-15(26-3)20(27-4)21(28-5)16(13)17-14(9-12(11)2)18(24)22(29-6)23(30-7)19(17)25/h10-12,25H,8-9H2,1-7H3/t11-,12+/m1/s1
InChIKeyMUIIULNTPGGEFQ-NEPJUHHUSA-N
XLogP5.24
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol with MolForge

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Related Compounds

(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
4,5,19-trimethoxy-9,10-dimethyltetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2,4,6,13,18-hexaen-3-ol
CID 78157446
(9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 16728078
(9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol
CID 14992068
(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 10455507
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 38988908
(10R)-3,4,5,14,15,16-hexamethoxy-10-methyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-one
CID 102106602
3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 14214005
(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 5317812
(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
CID 102004694
3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-ol
CID 14049974

Frequently Asked Questions

What is the IUPAC name of (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol?
The IUPAC name of (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol (CID 90671321) is (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol.
What is the SMILES notation for (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol?
The canonical SMILES for (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol is COc1cc2c(c(OC)c1OC)-c1c(O)c(OC)c(OC)c(Br)c1C[C@H](C)[C@H](C)C2.
What is the InChIKey of (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol?
The InChIKey is MUIIULNTPGGEFQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C23H29BrO6/c1-11-8-13-10-15(26-3)20(27-4)21(28-5)16(13)17-14(9-12(11)2)18(24)22(29-6)23(30-7)19(17)25/h10-12,25H,8-9H2,1-7H3/t11-,12+/m1/s1.
What are the key properties of (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol?
(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol has a molecular weight of 481.38 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol is sourced from PubChem (CID 90671321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).