methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate

C23H28N2O6 — CID 6571628

IUPACmethyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4(C(=O)Nc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12
InChIInChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14+,18-,23-/m0/s1
InChIKeyTTZWEOINXHJHCY-CEOIFQTGSA-N
MW428.49 g/mol
LogP2.08
Rot. Bonds3

About methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate

methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate (PubChem CID 6571628) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
PubChem CID6571628
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namemethyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4(C(=O)Nc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12
InChIInChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14+,18-,23-/m0/s1
InChIKeyTTZWEOINXHJHCY-CEOIFQTGSA-N
XLogP2.08
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate?
The IUPAC name of methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate (CID 6571628) is methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate is COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4(C(=O)Nc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12.
What is the InChIKey of methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate?
The InChIKey is TTZWEOINXHJHCY-CEOIFQTGSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14+,18-,23-/m0/s1.
What are the key properties of methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate?
methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5aS,6S,10aR)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate is sourced from PubChem (CID 6571628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).