methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate

C25H31NO5 — CID 134786449

IUPACmethyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@@H]3C(C)(C)COc4ccc(OC)cc4[C@]3(CO)C2)c1
InChIInChI=1S/C25H31NO5/c1-24(2)16-31-21-9-8-19(29-3)11-20(21)25(15-27)14-26(13-22(24)25)12-17-6-5-7-18(10-17)23(28)30-4/h5-11,22,27H,12-16H2,1-4H3/t22-,25-/m1/s1
InChIKeySOHCHTLCSWRATO-RCZVLFRGSA-N
MW425.53 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate

methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate (PubChem CID 134786449) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate
PubChem CID134786449
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Namemethyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@@H]3C(C)(C)COc4ccc(OC)cc4[C@]3(CO)C2)c1
InChIInChI=1S/C25H31NO5/c1-24(2)16-31-21-9-8-19(29-3)11-20(21)25(15-27)14-26(13-22(24)25)12-17-6-5-7-18(10-17)23(28)30-4/h5-11,22,27H,12-16H2,1-4H3/t22-,25-/m1/s1
InChIKeySOHCHTLCSWRATO-RCZVLFRGSA-N
XLogP3.26
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate (CID 134786449) is methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate is COC(=O)c1cccc(CN2C[C@@H]3C(C)(C)COc4ccc(OC)cc4[C@]3(CO)C2)c1.
What is the InChIKey of methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate?
The InChIKey is SOHCHTLCSWRATO-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H31NO5/c1-24(2)16-31-21-9-8-19(29-3)11-20(21)25(15-27)14-26(13-22(24)25)12-17-6-5-7-18(10-17)23(28)30-4/h5-11,22,27H,12-16H2,1-4H3/t22-,25-/m1/s1.
What are the key properties of methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate?
methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate has a molecular weight of 425.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aR,10bS)-10b-(hydroxymethyl)-9-methoxy-4,4-dimethyl-1,3,3a,5-tetrahydro-[1]benzoxepino[4,5-c]pyrrol-2-yl]methyl]benzoate is sourced from PubChem (CID 134786449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).