[(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

C24H29NO8S — CID 11237200

IUPAC[(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
SMILESCOCC(=O)NCC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)c3cccs3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H29NO8S/c1-29-14-20(27)25-11-16-10-17-21(31-16)23(30-13-15-6-3-2-4-7-15)22(18(12-26)32-17)33-24(28)19-8-5-9-34-19/h2-9,16-18,21-23,26H,10-14H2,1H3,(H,25,27)/t16?,17-,18-,21+,22-,23-/m1/s1
InChIKeyIUBMBLIGQDNYPT-PEPAHZRWSA-N
MW491.56 g/mol
LogP1.54
Rot. Bonds10

About [(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

[(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 (PubChem CID 11237200) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11237200
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Name[(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
SMILESCOCC(=O)NCC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)c3cccs3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H29NO8S/c1-29-14-20(27)25-11-16-10-17-21(31-16)23(30-13-15-6-3-2-4-7-15)22(18(12-26)32-17)33-24(28)19-8-5-9-34-19/h2-9,16-18,21-23,26H,10-14H2,1H3,(H,25,27)/t16?,17-,18-,21+,22-,23-/m1/s1
InChIKeyIUBMBLIGQDNYPT-PEPAHZRWSA-N
XLogP1.54
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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-[(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
[(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
[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)-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
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
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
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCC(=O)NCC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)c3cccs3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is IUBMBLIGQDNYPT-PEPAHZRWSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-29-14-20(27)25-11-16-10-17-21(31-16)23(30-13-15-6-3-2-4-7-15)22(18(12-26)32-17)33-24(28)19-8-5-9-34-19/h2-9,16-18,21-23,26H,10-14H2,1H3,(H,25,27)/t16?,17-,18-,21+,22-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 491.56 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11237200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).