[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

C24H30O9 — CID 25137562

IUPAC[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COC(C)=O)cc(OC)c1O
InChIInChI=1S/C24H30O9/c1-12(26)33-11-16-15(10-25)6-13-7-19(31-4)23(28)24(32-5)21(13)20(16)14-8-17(29-2)22(27)18(9-14)30-3/h7-9,15-16,20,25,27-28H,6,10-11H2,1-5H3/t15-,16-,20+/m1/s1
InChIKeyYWUYRLVTFFFVGF-QINHECLXSA-N
MW462.50 g/mol
LogP2.61
Rot. Bonds8

About [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 25137562) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID25137562
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COC(C)=O)cc(OC)c1O
InChIInChI=1S/C24H30O9/c1-12(26)33-11-16-15(10-25)6-13-7-19(31-4)23(28)24(32-5)21(13)20(16)14-8-17(29-2)22(27)18(9-14)30-3/h7-9,15-16,20,25,27-28H,6,10-11H2,1-5H3/t15-,16-,20+/m1/s1
InChIKeyYWUYRLVTFFFVGF-QINHECLXSA-N
XLogP2.61
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate 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,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
CID 10075429
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol
CID 162979657
2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521038
(2R,3R,4S,5S,6R)-2-[[(1R,2S,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56681890
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 42636908
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 42636907
[3-(hydroxymethyl)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 72773069
(2S,3R,4S,5S,6R)-2-[[(2R,3R,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162985714
[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
CID 74392808
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98642927
(2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162871781
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 23263984

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate (CID 25137562) is [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate is COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2COC(C)=O)cc(OC)c1O.
What is the InChIKey of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is YWUYRLVTFFFVGF-QINHECLXSA-N. The full InChI is InChI=1S/C24H30O9/c1-12(26)33-11-16-15(10-25)6-13-7-19(31-4)23(28)24(32-5)21(13)20(16)14-8-17(29-2)22(27)18(9-14)30-3/h7-9,15-16,20,25,27-28H,6,10-11H2,1-5H3/t15-,16-,20+/m1/s1.
What are the key properties of [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 462.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 25137562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).