methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate

C19H25NO8 — CID 11949141

About methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate

methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949141) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
• PubChem CID: 11949141
• Molecular Formula: C19H25NO8
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.16
• IUPAC Name: methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@H](O)[C@H](O)[C@H](O)C[C@@H]23)cc1
• InChI: InChI=1S/C19H25NO8/c1-27-17(24)11-5-3-10(4-6-11)9-20-12(18(25)28-2)8-19(26)14(20)7-13(21)15(22)16(19)23/h3-6,12-16,21-23,26H,7-9H2,1-2H3/t12-,13+,14+,15+,16+,19-/m0/s1
• InChIKey: XTOUSQNIZWTQIR-RDWMDRTOSA-N
• XLogP: -1.19
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?

The IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949141) is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

What is the SMILES notation for methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?

The canonical SMILES for methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is COC(=O)c1ccc(CN2[C@H](C(=O)OC)C[C@@]3(O)[C@H](O)[C@H](O)[C@H](O)C[C@@H]23)cc1.

What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?

The InChIKey is XTOUSQNIZWTQIR-RDWMDRTOSA-N. The full InChI is InChI=1S/C19H25NO8/c1-27-17(24)11-5-3-10(4-6-11)9-20-12(18(25)28-2)8-19(26)14(20)7-13(21)15(22)16(19)23/h3-6,12-16,21-23,26H,7-9H2,1-2H3/t12-,13+,14+,15+,16+,19-/m0/s1.

What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?

methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of -1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).