1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine

C25H38N2O6 — CID 69107895

IUPAC1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCN1CCN(Cc3ccccc3)CC1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H38N2O6/c1-24(2)29-17-19(31-24)20-21-22(33-25(3,4)32-21)23(30-20)28-15-14-26-10-12-27(13-11-26)16-18-8-6-5-7-9-18/h5-9,19-23H,10-17H2,1-4H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyBTXCKPIXJFNMBM-VROINQGHSA-N
MW462.59 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine

1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine (PubChem CID 69107895) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine.

Molecular Properties

Compound Name1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine
PubChem CID69107895
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCN1CCN(Cc3ccccc3)CC1)O[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H38N2O6/c1-24(2)29-17-19(31-24)20-21-22(33-25(3,4)32-21)23(30-20)28-15-14-26-10-12-27(13-11-26)16-18-8-6-5-7-9-18/h5-9,19-23H,10-17H2,1-4H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyBTXCKPIXJFNMBM-VROINQGHSA-N
XLogP2.22
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine?
The IUPAC name of 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine (CID 69107895) is 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine.
What is the SMILES notation for 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine?
The canonical SMILES for 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCN1CCN(Cc3ccccc3)CC1)O[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine?
The InChIKey is BTXCKPIXJFNMBM-VROINQGHSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-24(2)29-17-19(31-24)20-21-22(33-25(3,4)32-21)23(30-20)28-15-14-26-10-12-27(13-11-26)16-18-8-6-5-7-9-18/h5-9,19-23H,10-17H2,1-4H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine?
1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine has a molecular weight of 462.59 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]ethyl]-4-benzylpiperazine is sourced from PubChem (CID 69107895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).