N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine

C28H37NO6 — CID 3051365

IUPACN,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine
SMILESCC1(C)OC2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCCN(Cc3ccccc3)Cc3ccccc3)C2O1
InChIInChI=1S/C28H37NO6/c1-27(2)31-19-22(33-27)23-24(25-26(32-23)35-28(3,4)34-25)30-16-15-29(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24+,25?,26?/m1/s1
InChIKeyCGNOTYOIVDTGPX-SXKBUZGKSA-N
MW483.61 g/mol
LogP4.10
Rot. Bonds9

About N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine

N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine (PubChem CID 3051365) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine
PubChem CID3051365
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC NameN,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine
SMILESCC1(C)OC2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCCN(Cc3ccccc3)Cc3ccccc3)C2O1
InChIInChI=1S/C28H37NO6/c1-27(2)31-19-22(33-27)23-24(25-26(32-23)35-28(3,4)34-25)30-16-15-29(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24+,25?,26?/m1/s1
InChIKeyCGNOTYOIVDTGPX-SXKBUZGKSA-N
XLogP4.10
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine?
The IUPAC name of N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine (CID 3051365) is N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine is CC1(C)OC2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCCN(Cc3ccccc3)Cc3ccccc3)C2O1.
What is the InChIKey of N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine?
The InChIKey is CGNOTYOIVDTGPX-SXKBUZGKSA-N. The full InChI is InChI=1S/C28H37NO6/c1-27(2)31-19-22(33-27)23-24(25-26(32-23)35-28(3,4)34-25)30-16-15-29(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,22-26H,15-19H2,1-4H3/t22-,23-,24+,25?,26?/m1/s1.
What are the key properties of N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine?
N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine has a molecular weight of 483.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethanamine is sourced from PubChem (CID 3051365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).