N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine

C22H29NO6S — CID 10478125

IUPACN-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine
SMILESC[C@@H](c1cc2ccccc2s1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H29NO6S/c1-12(16-10-13-8-6-7-9-15(13)30-16)23(24)20-19-18(28-22(4,5)29-19)17(26-20)14-11-25-21(2,3)27-14/h6-10,12,14,17-20,24H,11H2,1-5H3/t12-,14+,17+,18-,19-,20-/m0/s1
InChIKeyUHOLZDFERHNIAT-GEXARNCCSA-N
MW435.54 g/mol
LogP4.05
Rot. Bonds4

About N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine

N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine (PubChem CID 10478125) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine.

Molecular Properties

Compound NameN-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine
PubChem CID10478125
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC NameN-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine
SMILESC[C@@H](c1cc2ccccc2s1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H29NO6S/c1-12(16-10-13-8-6-7-9-15(13)30-16)23(24)20-19-18(28-22(4,5)29-19)17(26-20)14-11-25-21(2,3)27-14/h6-10,12,14,17-20,24H,11H2,1-5H3/t12-,14+,17+,18-,19-,20-/m0/s1
InChIKeyUHOLZDFERHNIAT-GEXARNCCSA-N
XLogP4.05
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine with MolForge

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Related Compounds

N-[(3aR,4R,6S,6aR)-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]-N-[(1R)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 10863020
N-[1-(1-benzothiophen-2-yl)ethyl]-N-prop-1-en-2-ylhydroxylamine
CID 123478866
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
2-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-1,3-benzothiazole
CID 71559484
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
2-[(3aR,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole
CID 10244821
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CID 158690379
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(9H-fluoren-9-yloxy)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11247285
potassium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea;hydride
CID 173208047
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567

Frequently Asked Questions

What is the IUPAC name of N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine?
The IUPAC name of N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine (CID 10478125) is N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine.
What is the SMILES notation for N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine?
The canonical SMILES for N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine is C[C@@H](c1cc2ccccc2s1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine?
The InChIKey is UHOLZDFERHNIAT-GEXARNCCSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-12(16-10-13-8-6-7-9-15(13)30-16)23(24)20-19-18(28-22(4,5)29-19)17(26-20)14-11-25-21(2,3)27-14/h6-10,12,14,17-20,24H,11H2,1-5H3/t12-,14+,17+,18-,19-,20-/m0/s1.
What are the key properties of N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine?
N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine has a molecular weight of 435.54 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]-N-[(1S)-1-(1-benzothiophen-2-yl)ethyl]hydroxylamine is sourced from PubChem (CID 10478125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).