N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide

C30H32N2O6 — CID 129207064

IUPACN-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide
SMILESCC1(C)O[C@@H]2C(CNC(=O)c3ccccc3)O[C@@H](OCc3ccccc3)[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C30H32N2O6/c1-29(2)37-25-24(18-31-26(33)22-14-8-4-9-15-22)36-28(35-19-21-12-6-3-7-13-21)30(25,38-29)20-32-27(34)23-16-10-5-11-17-23/h3-17,24-25,28H,18-20H2,1-2H3,(H,31,33)(H,32,34)/t24?,25-,28-,30-/m1/s1
InChIKeyUIFHIRJTHVAUCW-GTNRJGJJSA-N
MW516.59 g/mol
LogP3.68
Rot. Bonds9

About N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide

N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide (PubChem CID 129207064) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide
PubChem CID129207064
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC NameN-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide
SMILESCC1(C)O[C@@H]2C(CNC(=O)c3ccccc3)O[C@@H](OCc3ccccc3)[C@]2(CNC(=O)c2ccccc2)O1
InChIInChI=1S/C30H32N2O6/c1-29(2)37-25-24(18-31-26(33)22-14-8-4-9-15-22)36-28(35-19-21-12-6-3-7-13-21)30(25,38-29)20-32-27(34)23-16-10-5-11-17-23/h3-17,24-25,28H,18-20H2,1-2H3,(H,31,33)(H,32,34)/t24?,25-,28-,30-/m1/s1
InChIKeyUIFHIRJTHVAUCW-GTNRJGJJSA-N
XLogP3.68
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide?
The IUPAC name of N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide (CID 129207064) is N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide?
The canonical SMILES for N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide is CC1(C)O[C@@H]2C(CNC(=O)c3ccccc3)O[C@@H](OCc3ccccc3)[C@]2(CNC(=O)c2ccccc2)O1.
What is the InChIKey of N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide?
The InChIKey is UIFHIRJTHVAUCW-GTNRJGJJSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-29(2)37-25-24(18-31-26(33)22-14-8-4-9-15-22)36-28(35-19-21-12-6-3-7-13-21)30(25,38-29)20-32-27(34)23-16-10-5-11-17-23/h3-17,24-25,28H,18-20H2,1-2H3,(H,31,33)(H,32,34)/t24?,25-,28-,30-/m1/s1.
What are the key properties of N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide?
N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide has a molecular weight of 516.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide is sourced from PubChem (CID 129207064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).