(2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid

C23H27NO8 — CID 71452687

IUPAC(2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C23H27NO8/c1-24-7-6-23-11-3-5-15(30-22-18(27)14(26)9-16(31-22)21(28)29)20(23)32-19-13(25)4-2-10(17(19)23)8-12(11)24/h2-5,11-12,14-16,18,20,22,25-27H,6-9H2,1H3,(H,28,29)/t11-,12+,14-,15-,16-,18-,20-,22+,23-/m0/s1
InChIKeyCWMQXBPTKBKIND-DIIXXUCDSA-N
MW445.47 g/mol
LogP0.14
Rot. Bonds3

About (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 71452687) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID71452687
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name(2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C23H27NO8/c1-24-7-6-23-11-3-5-15(30-22-18(27)14(26)9-16(31-22)21(28)29)20(23)32-19-13(25)4-2-10(17(19)23)8-12(11)24/h2-5,11-12,14-16,18,20,22,25-27H,6-9H2,1H3,(H,28,29)/t11-,12+,14-,15-,16-,18-,20-,22+,23-/m0/s1
InChIKeyCWMQXBPTKBKIND-DIIXXUCDSA-N
XLogP0.14
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 71452687) is (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is CWMQXBPTKBKIND-DIIXXUCDSA-N. The full InChI is InChI=1S/C23H27NO8/c1-24-7-6-23-11-3-5-15(30-22-18(27)14(26)9-16(31-22)21(28)29)20(23)32-19-13(25)4-2-10(17(19)23)8-12(11)24/h2-5,11-12,14-16,18,20,22,25-27H,6-9H2,1H3,(H,28,29)/t11-,12+,14-,15-,16-,18-,20-,22+,23-/m0/s1.
What are the key properties of (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71452687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).