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

C28H47NO5 — CID 68590251

IUPAC(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNCc3ccccc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-12-16-19-31-22-28-26(33-27(2,3)34-28)25(30)24(32-28)21-29-20-23-17-14-13-15-18-23/h13-15,17-18,24-26,29-30H,4-12,16,19-22H2,1-3H3/t24-,25+,26-,28-/m0/s1
InChIKeyNNTWJKJUJSAJKP-RVUATISTSA-N
MW477.69 g/mol
LogP5.32
Rot. Bonds17

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

(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 68590251) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID68590251
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNCc3ccccc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-12-16-19-31-22-28-26(33-27(2,3)34-28)25(30)24(32-28)21-29-20-23-17-14-13-15-18-23/h13-15,17-18,24-26,29-30H,4-12,16,19-22H2,1-3H3/t24-,25+,26-,28-/m0/s1
InChIKeyNNTWJKJUJSAJKP-RVUATISTSA-N
XLogP5.32
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 68590251) is (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-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-(dodecoxymethyl)-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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCCCCCCCCCOC[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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is NNTWJKJUJSAJKP-RVUATISTSA-N. The full InChI is InChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-12-16-19-31-22-28-26(33-27(2,3)34-28)25(30)24(32-28)21-29-20-23-17-14-13-15-18-23/h13-15,17-18,24-26,29-30H,4-12,16,19-22H2,1-3H3/t24-,25+,26-,28-/m0/s1.
What are the key properties of (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 477.69 g/mol, XLogP of 5.32, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5-[(benzylamino)methyl]-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 68590251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).