ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C25H32O8 — CID 11102575

IUPACethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(CO)C(O)c2cc(C)c(OC)cc2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H32O8/c1-7-33-25(28)22-17(12-26)23(27)16-8-13(2)18(29-3)11-15(16)21(22)14-9-19(30-4)24(32-6)20(10-14)31-5/h8-11,17,21-23,26-27H,7,12H2,1-6H3/t17?,21-,22-,23?/m1/s1
InChIKeyPKRIKTPFZNLAOC-CRBRTNQVSA-N
MW460.52 g/mol
LogP3.00
Rot. Bonds8

About ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 11102575) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID11102575
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Nameethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(CO)C(O)c2cc(C)c(OC)cc2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H32O8/c1-7-33-25(28)22-17(12-26)23(27)16-8-13(2)18(29-3)11-15(16)21(22)14-9-19(30-4)24(32-6)20(10-14)31-5/h8-11,17,21-23,26-27H,7,12H2,1-6H3/t17?,21-,22-,23?/m1/s1
InChIKeyPKRIKTPFZNLAOC-CRBRTNQVSA-N
XLogP3.00
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
(5R,6S,7R,8R)-N-ethyl-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxamide
CID 45484287
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate;sulfuric acid
CID 67913976
(5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid;3-methylhexane
CID 174862139
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(1S,2S,3S,4R)-3-(aminomethyl)-4-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18606764
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
CID 101110679
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 11102575) is ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)[C@@H]1C(CO)C(O)c2cc(C)c(OC)cc2[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is PKRIKTPFZNLAOC-CRBRTNQVSA-N. The full InChI is InChI=1S/C25H32O8/c1-7-33-25(28)22-17(12-26)23(27)16-8-13(2)18(29-3)11-15(16)21(22)14-9-19(30-4)24(32-6)20(10-14)31-5/h8-11,17,21-23,26-27H,7,12H2,1-6H3/t17?,21-,22-,23?/m1/s1.
What are the key properties of ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-4-hydroxy-3-(hydroxymethyl)-7-methoxy-6-methyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 11102575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).