[(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

C25H32N2O7S — CID 11272079

IUPAC[(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
SMILESCC(C)NC(=O)NCC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)c3cccs3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H32N2O7S/c1-15(2)27-25(30)26-12-17-11-18-21(32-17)23(31-14-16-7-4-3-5-8-16)22(19(13-28)33-18)34-24(29)20-9-6-10-35-20/h3-10,15,17-19,21-23,28H,11-14H2,1-2H3,(H2,26,27,30)/t17?,18-,19-,21+,22-,23-/m1/s1
InChIKeyNDAFSHJRDCNSNZ-AZUCCZSJSA-N
MW504.61 g/mol
LogP2.48
Rot. Bonds9

About [(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

[(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 (PubChem CID 11272079) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11272079
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name[(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
SMILESCC(C)NC(=O)NCC1C[C@H]2O[C@H](CO)[C@@H](OC(=O)c3cccs3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H32N2O7S/c1-15(2)27-25(30)26-12-17-11-18-21(32-17)23(31-14-16-7-4-3-5-8-16)22(19(13-28)33-18)34-24(29)20-9-6-10-35-20/h3-10,15,17-19,21-23,28H,11-14H2,1-2H3,(H2,26,27,30)/t17?,18-,19-,21+,22-,23-/m1/s1
InChIKeyNDAFSHJRDCNSNZ-AZUCCZSJSA-N
XLogP2.48
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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] 2-phenylacetate
CID 11191494
[(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-[(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
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
[(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
[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 142949660
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(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
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)NC(=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)-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?
The InChIKey is NDAFSHJRDCNSNZ-AZUCCZSJSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-15(2)27-25(30)26-12-17-11-18-21(32-17)23(31-14-16-7-4-3-5-8-16)22(19(13-28)33-18)34-24(29)20-9-6-10-35-20/h3-10,15,17-19,21-23,28H,11-14H2,1-2H3,(H2,26,27,30)/t17?,18-,19-,21+,22-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 504.61 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11272079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).