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

C19H25NO8 — CID 11949128

IUPACmethyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyXTOUSQNIZWTQIR-KHWYTQFPSA-N
MW395.41 g/mol
LogP-1.19
Rot. Bonds4

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

methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949128) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949128
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Namemethyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESCOC(=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
InChIInChI=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
InChIKeyXTOUSQNIZWTQIR-KHWYTQFPSA-N
XLogP-1.19
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4S,5S,6S,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,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949128) is methyl (2S,3aS,4S,5S,6S,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,4S,5S,6S,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,4S,5S,6S,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,4S,5S,6S,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-KHWYTQFPSA-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,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-methoxycarbonylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4S,5S,6S,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,4S,5S,6S,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 11949128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).