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

C23H27NO6 — CID 11949130

IUPACmethyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-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(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO6/c1-30-22(28)17-12-23(29)19(11-18(25)20(26)21(23)27)24(17)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-21,25-27,29H,11-13H2,1H3/t17-,18-,19+,20-,21-,23-/m0/s1
InChIKeyNPCBDFXWSDRHET-SABDPVTBSA-N
MW413.47 g/mol
LogP0.69
Rot. Bonds4

About methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)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-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949130) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)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-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949130
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namemethyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-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(-c2ccccc2)cc1
InChIInChI=1S/C23H27NO6/c1-30-22(28)17-12-23(29)19(11-18(25)20(26)21(23)27)24(17)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-21,25-27,29H,11-13H2,1H3/t17-,18-,19+,20-,21-,23-/m0/s1
InChIKeyNPCBDFXWSDRHET-SABDPVTBSA-N
XLogP0.69
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949130) is methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methyl]-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(-c2ccccc2)cc1.
What is the InChIKey of methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is NPCBDFXWSDRHET-SABDPVTBSA-N. The full InChI is InChI=1S/C23H27NO6/c1-30-22(28)17-12-23(29)19(11-18(25)20(26)21(23)27)24(17)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-21,25-27,29H,11-13H2,1H3/t17-,18-,19+,20-,21-,23-/m0/s1.
What are the key properties of methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)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-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 0.69, 4 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)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).