N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide

C30H33NO6S — CID 86298071

IUPACN-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide
SMILESC=Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1
InChIInChI=1S/C30H33NO6S/c1-2-22-13-15-26(16-14-22)38(32,33)31-18-25-17-27-30(36-25)29(35-20-24-11-7-4-8-12-24)28(37-27)21-34-19-23-9-5-3-6-10-23/h2-16,25,27-31H,1,17-21H2/t25-,27-,28+,29+,30+/m0/s1
InChIKeyONKYYZCODKGOMH-HXQOHACZSA-N
MW535.66 g/mol
LogP4.34
Rot. Bonds12

About N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide

N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide (PubChem CID 86298071) has the molecular formula C30H33NO6S and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide
PubChem CID86298071
Molecular FormulaC30H33NO6S
Molecular Weight535.66 g/mol
Exact Mass535.20
IUPAC NameN-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide
SMILESC=Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1
InChIInChI=1S/C30H33NO6S/c1-2-22-13-15-26(16-14-22)38(32,33)31-18-25-17-27-30(36-25)29(35-20-24-11-7-4-8-12-24)28(37-27)21-34-19-23-9-5-3-6-10-23/h2-16,25,27-31H,1,17-21H2/t25-,27-,28+,29+,30+/m0/s1
InChIKeyONKYYZCODKGOMH-HXQOHACZSA-N
XLogP4.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide?
The IUPAC name of N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide (CID 86298071) is N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide is C=Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O2)cc1.
What is the InChIKey of N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide?
The InChIKey is ONKYYZCODKGOMH-HXQOHACZSA-N. The full InChI is InChI=1S/C30H33NO6S/c1-2-22-13-15-26(16-14-22)38(32,33)31-18-25-17-27-30(36-25)29(35-20-24-11-7-4-8-12-24)28(37-27)21-34-19-23-9-5-3-6-10-23/h2-16,25,27-31H,1,17-21H2/t25-,27-,28+,29+,30+/m0/s1.
What are the key properties of N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide?
N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide has a molecular weight of 535.66 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,5R,6R,6aR)-6-phenylmethoxy-5-(phenylmethoxymethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methyl]-4-ethenylbenzenesulfonamide is sourced from PubChem (CID 86298071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).