(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine

C29H55NO5 — CID 166889821

IUPAC(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
SMILESCCCCCCCCCCCCCCCCN(C)C1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C29H55NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(6)24-25(23-22-31-28(2,3)33-23)32-27-26(24)34-29(4,5)35-27/h23-27H,7-22H2,1-6H3/t23-,24?,25-,26-,27-/m1/s1
InChIKeySAKBZHCBGLPIOZ-SLCHFOAYSA-N
MW497.76 g/mol
LogP6.80
Rot. Bonds17

About (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine

(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine (PubChem CID 166889821) has the molecular formula C29H55NO5 and a molecular weight of 497.76 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
PubChem CID166889821
Molecular FormulaC29H55NO5
Molecular Weight497.76 g/mol
Exact Mass497.41
IUPAC Name(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
SMILESCCCCCCCCCCCCCCCCN(C)C1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C29H55NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(6)24-25(23-22-31-28(2,3)33-23)32-27-26(24)34-29(4,5)35-27/h23-27H,7-22H2,1-6H3/t23-,24?,25-,26-,27-/m1/s1
InChIKeySAKBZHCBGLPIOZ-SLCHFOAYSA-N
XLogP6.80
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
The IUPAC name of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine (CID 166889821) is (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
The canonical SMILES for (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine is CCCCCCCCCCCCCCCCN(C)C1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
The InChIKey is SAKBZHCBGLPIOZ-SLCHFOAYSA-N. The full InChI is InChI=1S/C29H55NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(6)24-25(23-22-31-28(2,3)33-23)32-27-26(24)34-29(4,5)35-27/h23-27H,7-22H2,1-6H3/t23-,24?,25-,26-,27-/m1/s1.
What are the key properties of (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine has a molecular weight of 497.76 g/mol, XLogP of 6.80, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hexadecyl-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine is sourced from PubChem (CID 166889821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).