N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide

C22H25NO6 — CID 25267852

IUPACN-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H]2O1
InChIInChI=1S/C22H25NO6/c1-22(2)28-19-17(18(16(25)12-24)27-21(19)29-22)23-20(26)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-19,21,24-25H,12H2,1-2H3,(H,23,26)/t16-,17-,18-,19-,21-/m1/s1
InChIKeyWHSCQCQHNFILEN-DRJBRKBZSA-N
MW399.44 g/mol
LogP1.68
Rot. Bonds5

About N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide

N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide (PubChem CID 25267852) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide
PubChem CID25267852
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC NameN-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H]2O1
InChIInChI=1S/C22H25NO6/c1-22(2)28-19-17(18(16(25)12-24)27-21(19)29-22)23-20(26)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-19,21,24-25H,12H2,1-2H3,(H,23,26)/t16-,17-,18-,19-,21-/m1/s1
InChIKeyWHSCQCQHNFILEN-DRJBRKBZSA-N
XLogP1.68
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide?
The IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide (CID 25267852) is N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H]2O1.
What is the InChIKey of N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide?
The InChIKey is WHSCQCQHNFILEN-DRJBRKBZSA-N. The full InChI is InChI=1S/C22H25NO6/c1-22(2)28-19-17(18(16(25)12-24)27-21(19)29-22)23-20(26)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-19,21,24-25H,12H2,1-2H3,(H,23,26)/t16-,17-,18-,19-,21-/m1/s1.
What are the key properties of N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide?
N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide has a molecular weight of 399.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide is sourced from PubChem (CID 25267852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).