(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C22H35NO6 — CID 68590338

IUPAC(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCOCCOC[C@@]12O[C@@H](CNCc3ccccc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C22H35NO6/c1-4-5-11-25-12-13-26-16-22-20(28-21(2,3)29-22)19(24)18(27-22)15-23-14-17-9-7-6-8-10-17/h6-10,18-20,23-24H,4-5,11-16H2,1-3H3/t18-,19+,20-,22-/m0/s1
InChIKeyUQLZILHWXVPTDO-IIZPIQPGSA-N
MW409.52 g/mol
LogP2.22
Rot. Bonds12

About (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 68590338) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID68590338
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCOCCOC[C@@]12O[C@@H](CNCc3ccccc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C22H35NO6/c1-4-5-11-25-12-13-26-16-22-20(28-21(2,3)29-22)19(24)18(27-22)15-23-14-17-9-7-6-8-10-17/h6-10,18-20,23-24H,4-5,11-16H2,1-3H3/t18-,19+,20-,22-/m0/s1
InChIKeyUQLZILHWXVPTDO-IIZPIQPGSA-N
XLogP2.22
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 68590338) is (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCOCCOC[C@@]12O[C@@H](CNCc3ccccc3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is UQLZILHWXVPTDO-IIZPIQPGSA-N. The full InChI is InChI=1S/C22H35NO6/c1-4-5-11-25-12-13-26-16-22-20(28-21(2,3)29-22)19(24)18(27-22)15-23-14-17-9-7-6-8-10-17/h6-10,18-20,23-24H,4-5,11-16H2,1-3H3/t18-,19+,20-,22-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 409.52 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(2-butoxyethoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 68590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).