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

C19H27NO8 — CID 11949151

IUPACmethyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H27NO8/c1-26-11-4-10(5-12(6-11)27-2)9-20-13(18(24)28-3)8-19(25)15(20)7-14(21)16(22)17(19)23/h4-6,13-17,21-23,25H,7-9H2,1-3H3/t13-,14+,15+,16+,17+,19-/m0/s1
InChIKeyPBJBNSVLEXHLNW-DPIHELBLSA-N
MW397.42 g/mol
LogP-0.96
Rot. Bonds5

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

methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949151) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949151
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Namemethyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H27NO8/c1-26-11-4-10(5-12(6-11)27-2)9-20-13(18(24)28-3)8-19(25)15(20)7-14(21)16(22)17(19)23/h4-6,13-17,21-23,25H,7-9H2,1-3H3/t13-,14+,15+,16+,17+,19-/m0/s1
InChIKeyPBJBNSVLEXHLNW-DPIHELBLSA-N
XLogP-0.96
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-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,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949151) is methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is PBJBNSVLEXHLNW-DPIHELBLSA-N. The full InChI is InChI=1S/C19H27NO8/c1-26-11-4-10(5-12(6-11)27-2)9-20-13(18(24)28-3)8-19(25)15(20)7-14(21)16(22)17(19)23/h4-6,13-17,21-23,25H,7-9H2,1-3H3/t13-,14+,15+,16+,17+,19-/m0/s1.
What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4R,5R,6R,7aR)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 397.42 g/mol, XLogP of -0.96, 5 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)-1-[(3,5-dimethoxyphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).