[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate

C32H37NO6 — CID 72749080

IUPAC[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC1C(CO)OC2CC(CNCc3ccccc3)OC2C1OCc1ccccc1
InChIInChI=1S/C32H37NO6/c34-21-28-31(39-29(35)17-16-23-10-4-1-5-11-23)32(36-22-25-14-8-3-9-15-25)30-27(38-28)18-26(37-30)20-33-19-24-12-6-2-7-13-24/h1-15,26-28,30-34H,16-22H2
InChIKeyBAFSEWPQWVDGNX-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.82
Rot. Bonds12

About [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate

[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate (PubChem CID 72749080) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
PubChem CID72749080
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC1C(CO)OC2CC(CNCc3ccccc3)OC2C1OCc1ccccc1
InChIInChI=1S/C32H37NO6/c34-21-28-31(39-29(35)17-16-23-10-4-1-5-11-23)32(36-22-25-14-8-3-9-15-25)30-27(38-28)18-26(37-30)20-33-19-24-12-6-2-7-13-24/h1-15,26-28,30-34H,16-22H2
InChIKeyBAFSEWPQWVDGNX-UHFFFAOYSA-N
XLogP3.82
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate
CID 11353423
[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
CID 11354309
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 2-phenylacetate
CID 11191494
[2-(aminomethyl)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methanol
CID 73236465
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[[(2-methoxyacetyl)amino]methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 11237200
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 11272079
4-(hydroxyamino)-N-[[(2S,5R,6R)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]benzamide
CID 156566892
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
(2R,3S,4R,4aR,8aR)-2-(hydroxymethyl)-3-phenylmethoxy-7-phenylsulfanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
CID 162412059
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150

Frequently Asked Questions

What is the IUPAC name of [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
The IUPAC name of [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate (CID 72749080) is [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate.
What is the SMILES notation for [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
The canonical SMILES for [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate is O=C(CCc1ccccc1)OC1C(CO)OC2CC(CNCc3ccccc3)OC2C1OCc1ccccc1.
What is the InChIKey of [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
The InChIKey is BAFSEWPQWVDGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c34-21-28-31(39-29(35)17-16-23-10-4-1-5-11-23)32(36-22-25-14-8-3-9-15-25)30-27(38-28)18-26(37-30)20-33-19-24-12-6-2-7-13-24/h1-15,26-28,30-34H,16-22H2.
What are the key properties of [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate?
[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate has a molecular weight of 531.65 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate is sourced from PubChem (CID 72749080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).