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

C21H25NO6 — CID 11949148

IUPACmethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-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]2N1Cc1cccc2ccccc12
InChIInChI=1S/C21H25NO6/c1-28-20(26)15-10-21(27)17(9-16(23)18(24)19(21)25)22(15)11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-19,23-25,27H,9-11H2,1H3/t15-,16+,17+,18+,19+,21-/m0/s1
InChIKeyVDUYETZNULFGOH-JSNLTNBWSA-N
MW387.43 g/mol
LogP0.17
Rot. Bonds3

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

methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (PubChem CID 11949148) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate
PubChem CID11949148
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-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]2N1Cc1cccc2ccccc12
InChIInChI=1S/C21H25NO6/c1-28-20(26)15-10-21(27)17(9-16(23)18(24)19(21)25)22(15)11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-19,23-25,27H,9-11H2,1H3/t15-,16+,17+,18+,19+,21-/m0/s1
InChIKeyVDUYETZNULFGOH-JSNLTNBWSA-N
XLogP0.17
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-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)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate (CID 11949148) is methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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]2N1Cc1cccc2ccccc12.
What is the InChIKey of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
The InChIKey is VDUYETZNULFGOH-JSNLTNBWSA-N. The full InChI is InChI=1S/C21H25NO6/c1-28-20(26)15-10-21(27)17(9-16(23)18(24)19(21)25)22(15)11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-19,23-25,27H,9-11H2,1H3/t15-,16+,17+,18+,19+,21-/m0/s1.
What are the key properties of methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate?
methyl (2S,3aS,4R,5R,6R,7aR)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 0.17, 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)-3a,4,5,6-tetrahydroxy-1-(naphthalen-1-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate is sourced from PubChem (CID 11949148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).