(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol

C27H28O5 — CID 158246186

IUPAC(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C)cc3)C(O)[C@]2(O)[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C27H28O5/c1-16-10-12-19(13-11-16)27-23(18-8-6-5-7-9-18)17(2)26(29,25(27)28)24-21(31-4)14-20(30-3)15-22(24)32-27/h5-15,17,23,25,28-29H,1-4H3/t17-,23+,25?,26-,27+/m0/s1
InChIKeyOGHJDCOPLOTUAZ-BOIZAZRBSA-N
MW432.52 g/mol
LogP4.28
Rot. Bonds4

About (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol

(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol (PubChem CID 158246186) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol.

Molecular Properties

Compound Name(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol
PubChem CID158246186
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C)cc3)C(O)[C@]2(O)[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C27H28O5/c1-16-10-12-19(13-11-16)27-23(18-8-6-5-7-9-18)17(2)26(29,25(27)28)24-21(31-4)14-20(30-3)15-22(24)32-27/h5-15,17,23,25,28-29H,1-4H3/t17-,23+,25?,26-,27+/m0/s1
InChIKeyOGHJDCOPLOTUAZ-BOIZAZRBSA-N
XLogP4.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol 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

(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
(1R,9R,10S,11S,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925649
N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925644
[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone
CID 102454772
1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 139416960
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 118642481
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-thiazol-2-yl)methanone
CID 56946321

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol?
The IUPAC name of (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol (CID 158246186) is (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol.
What is the SMILES notation for (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol?
The canonical SMILES for (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C)cc3)C(O)[C@]2(O)[C@@H](C)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol?
The InChIKey is OGHJDCOPLOTUAZ-BOIZAZRBSA-N. The full InChI is InChI=1S/C27H28O5/c1-16-10-12-19(13-11-16)27-23(18-8-6-5-7-9-18)17(2)26(29,25(27)28)24-21(31-4)14-20(30-3)15-22(24)32-27/h5-15,17,23,25,28-29H,1-4H3/t17-,23+,25?,26-,27+/m0/s1.
What are the key properties of (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol?
(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol has a molecular weight of 432.52 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol is sourced from PubChem (CID 158246186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).