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

C19H25NO6 — CID 11949149

IUPACmethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-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]2N1C/C=C/c1ccccc1
InChIInChI=1S/C19H25NO6/c1-26-18(24)13-11-19(25)15(10-14(21)16(22)17(19)23)20(13)9-5-8-12-6-3-2-4-7-12/h2-8,13-17,21-23,25H,9-11H2,1H3/b8-5+/t13-,14+,15+,16+,17+,19-/m0/s1
InChIKeyPDJWGZRITICYHT-GCKUYJCFSA-N
MW363.41 g/mol
LogP-0.47
Rot. Bonds4

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

methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949149) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949149
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-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]2N1C/C=C/c1ccccc1
InChIInChI=1S/C19H25NO6/c1-26-18(24)13-11-19(25)15(10-14(21)16(22)17(19)23)20(13)9-5-8-12-6-3-2-4-7-12/h2-8,13-17,21-23,25H,9-11H2,1H3/b8-5+/t13-,14+,15+,16+,17+,19-/m0/s1
InChIKeyPDJWGZRITICYHT-GCKUYJCFSA-N
XLogP-0.47
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S,3aS,4S,5S,6S,7aR)-1-(2,2-diphenylethyl)-3a,4,5,6-tetrahydroxy-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
CID 11949137
methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
CID 71969468
methyl (2S,3aR,7S,7aS)-6-oxo-1-[(E)-3-phenylprop-2-enyl]-7-prop-2-ynyl-3,3a,7,7a-tetrahydro-2H-indole-2-carboxylate
CID 5461855
methyl 4-(3-phenylprop-2-enyl)piperazine-2-carboxylate
CID 123254803
7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 77070188
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
CID 115971436
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]propanamide
CID 73387771
methyl (1S,5S,7R)-3-oxido-3-[(E)-3-phenylprop-2-enyl]-6,8-dioxa-3-azoniabicyclo[3.2.1]octane-7-carboxylate
CID 102242762
3-O-benzyl 4-O-methyl (1S,2R,4S,6S,7R)-6-hydroxy-8,9-dioxa-3-azatricyclo[5.2.2.02,6]undec-10-ene-3,4-dicarboxylate
CID 11111201
2-O-benzyl 6-O-methyl (4R,5R,6R)-4,5-dihydroxyoxazinane-2,6-dicarboxylate
CID 11088221

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-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-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949149) is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-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-[(E)-3-phenylprop-2-enyl]-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-[(E)-3-phenylprop-2-enyl]-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]2N1C/C=C/c1ccccc1.
What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is PDJWGZRITICYHT-GCKUYJCFSA-N. The full InChI is InChI=1S/C19H25NO6/c1-26-18(24)13-11-19(25)15(10-14(21)16(22)17(19)23)20(13)9-5-8-12-6-3-2-4-7-12/h2-8,13-17,21-23,25H,9-11H2,1H3/b8-5+/t13-,14+,15+,16+,17+,19-/m0/s1.
What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of -0.47, 4 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)-3a,4,5,6-tetrahydroxy-1-[(E)-3-phenylprop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).