1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine

C32H54N2O5 — CID 11562978

IUPAC1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine
SMILESCCCCCCCCCCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-14-24-36-29-28(37-31-30(29)38-32(2,3)39-31)26-35-23-15-18-33-19-21-34(22-20-33)25-27-16-12-11-13-17-27/h11-13,16-17,28-31H,4-10,14-15,18-26H2,1-3H3/t28-,29-,30-,31-/m1/s1
InChIKeyNFHFHHACFJBNKI-OMRVPHBLSA-N
MW546.79 g/mol
LogP5.61
Rot. Bonds18

About 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine

1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine (PubChem CID 11562978) has the molecular formula C32H54N2O5 and a molecular weight of 546.79 g/mol. Its IUPAC name is 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine.

Molecular Properties

Compound Name1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine
PubChem CID11562978
Molecular FormulaC32H54N2O5
Molecular Weight546.79 g/mol
Exact Mass546.40
IUPAC Name1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine
SMILESCCCCCCCCCCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-14-24-36-29-28(37-31-30(29)38-32(2,3)39-31)26-35-23-15-18-33-19-21-34(22-20-33)25-27-16-12-11-13-17-27/h11-13,16-17,28-31H,4-10,14-15,18-26H2,1-3H3/t28-,29-,30-,31-/m1/s1
InChIKeyNFHFHHACFJBNKI-OMRVPHBLSA-N
XLogP5.61
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine?
The IUPAC name of 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine (CID 11562978) is 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine.
What is the SMILES notation for 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine?
The canonical SMILES for 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine is CCCCCCCCCCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine?
The InChIKey is NFHFHHACFJBNKI-OMRVPHBLSA-N. The full InChI is InChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-14-24-36-29-28(37-31-30(29)38-32(2,3)39-31)26-35-23-15-18-33-19-21-34(22-20-33)25-27-16-12-11-13-17-27/h11-13,16-17,28-31H,4-10,14-15,18-26H2,1-3H3/t28-,29-,30-,31-/m1/s1.
What are the key properties of 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine?
1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine has a molecular weight of 546.79 g/mol, XLogP of 5.61, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3aR,5R,6R,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]propyl]-4-benzylpiperazine is sourced from PubChem (CID 11562978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).