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

C26H32O9 — CID 102275318

IUPACtert-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
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)OC(C)(C)C)OCO4)cc(OC)c1OC
InChIInChI=1S/C26H32O9/c1-26(2,3)35-25(29)22-16(11-27)23(28)15-10-18-17(33-12-34-18)9-14(15)21(22)13-7-19(30-4)24(32-6)20(8-13)31-5/h7-10,16,21-23,27-28H,11-12H2,1-6H3/t16-,21+,22-,23-/m0/s1
InChIKeyVLMPGEXTIVAOEG-YYLLSARXSA-N
MW488.53 g/mol
LogP3.19
Rot. Bonds6

About 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

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 (PubChem CID 102275318) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID102275318
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Nametert-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
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)OC(C)(C)C)OCO4)cc(OC)c1OC
InChIInChI=1S/C26H32O9/c1-26(2,3)35-25(29)22-16(11-27)23(28)15-10-18-17(33-12-34-18)9-14(15)21(22)13-7-19(30-4)24(32-6)20(8-13)31-5/h7-10,16,21-23,27-28H,11-12H2,1-6H3/t16-,21+,22-,23-/m0/s1
InChIKeyVLMPGEXTIVAOEG-YYLLSARXSA-N
XLogP3.19
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(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
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
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303
tert-butyl (5R,6R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 71658829
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)OC(C)(C)C)OCO4)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is VLMPGEXTIVAOEG-YYLLSARXSA-N. The full InChI is InChI=1S/C26H32O9/c1-26(2,3)35-25(29)22-16(11-27)23(28)15-10-18-17(33-12-34-18)9-14(15)21(22)13-7-19(30-4)24(32-6)20(8-13)31-5/h7-10,16,21-23,27-28H,11-12H2,1-6H3/t16-,21+,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102275318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).