(3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol

C23H29NO5 — CID 11418138

IUPAC(3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@](O)(CN(Cc3ccccc3)Cc3ccccc3)[C@H]2O)O1
InChIInChI=1S/C23H29NO5/c1-22(2)28-19-15-27-23(26,21(25)20(19)29-22)16-24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-21,25-26H,13-16H2,1-2H3/t19-,20-,21+,23-/m1/s1
InChIKeyCJZFYLRMGVFKSN-CUDBPUKSSA-N
MW399.49 g/mol
LogP2.29
Rot. Bonds6

About (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol

(3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol (PubChem CID 11418138) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol.

Molecular Properties

Compound Name(3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
PubChem CID11418138
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@](O)(CN(Cc3ccccc3)Cc3ccccc3)[C@H]2O)O1
InChIInChI=1S/C23H29NO5/c1-22(2)28-19-15-27-23(26,21(25)20(19)29-22)16-24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-21,25-26H,13-16H2,1-2H3/t19-,20-,21+,23-/m1/s1
InChIKeyCJZFYLRMGVFKSN-CUDBPUKSSA-N
XLogP2.29
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol with MolForge

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Related Compounds

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(2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol
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(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 28962347
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(2R,3S,4R,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 7203907
Diols
CID 11150526
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
The IUPAC name of (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol (CID 11418138) is (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol.
What is the SMILES notation for (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
The canonical SMILES for (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol is CC1(C)O[C@@H]2[C@@H](CO[C@](O)(CN(Cc3ccccc3)Cc3ccccc3)[C@H]2O)O1.
What is the InChIKey of (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
The InChIKey is CJZFYLRMGVFKSN-CUDBPUKSSA-N. The full InChI is InChI=1S/C23H29NO5/c1-22(2)28-19-15-27-23(26,21(25)20(19)29-22)16-24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-21,25-26H,13-16H2,1-2H3/t19-,20-,21+,23-/m1/s1.
What are the key properties of (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
(3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol has a molecular weight of 399.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aS)-6-[(dibenzylamino)methyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol is sourced from PubChem (CID 11418138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).