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

C24H29NO6 — CID 11949137

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO6/c1-31-23(29)18-13-24(30)20(12-19(26)21(27)22(24)28)25(18)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-22,26-28,30H,12-14H2,1H3/t18-,19-,20+,21-,22-,24-/m0/s1
InChIKeyOJCNLBWMVLAYRR-HAGWKEGXSA-N
MW427.50 g/mol
LogP0.65
Rot. Bonds5

About 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

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 (PubChem CID 11949137) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11949137
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29NO6/c1-31-23(29)18-13-24(30)20(12-19(26)21(27)22(24)28)25(18)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-22,26-28,30H,12-14H2,1H3/t18-,19-,20+,21-,22-,24-/m0/s1
InChIKeyOJCNLBWMVLAYRR-HAGWKEGXSA-N
XLogP0.65
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is OJCNLBWMVLAYRR-HAGWKEGXSA-N. The full InChI is InChI=1S/C24H29NO6/c1-31-23(29)18-13-24(30)20(12-19(26)21(27)22(24)28)25(18)14-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-22,26-28,30H,12-14H2,1H3/t18-,19-,20+,21-,22-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.50 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11949137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).