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

C21H31NO6 — CID 11949155

IUPACmethyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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]2N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31NO6/c1-20(2,3)13-7-5-12(6-8-13)11-22-14(19(26)28-4)10-21(27)16(22)9-15(23)17(24)18(21)25/h5-8,14-18,23-25,27H,9-11H2,1-4H3/t14-,15+,16+,17+,18+,21-/m0/s1
InChIKeyGDSSZEZXASQCJN-VCIRBXAFSA-N
MW393.48 g/mol
LogP0.32
Rot. Bonds3

About methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949155) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949155
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namemethyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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]2N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31NO6/c1-20(2,3)13-7-5-12(6-8-13)11-22-14(19(26)28-4)10-21(27)16(22)9-15(23)17(24)18(21)25/h5-8,14-18,23-25,27H,9-11H2,1-4H3/t14-,15+,16+,17+,18+,21-/m0/s1
InChIKeyGDSSZEZXASQCJN-VCIRBXAFSA-N
XLogP0.32
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949155) is methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)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]2N1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is GDSSZEZXASQCJN-VCIRBXAFSA-N. The full InChI is InChI=1S/C21H31NO6/c1-20(2,3)13-7-5-12(6-8-13)11-22-14(19(26)28-4)10-21(27)16(22)9-15(23)17(24)18(21)25/h5-8,14-18,23-25,27H,9-11H2,1-4H3/t14-,15+,16+,17+,18+,21-/m0/s1.
What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)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-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,4R,5R,6R,7aR)-1-[(4-tert-butylphenyl)methyl]-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).