(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine

C13H21NO5 — CID 11054777

IUPAC(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine
SMILESCC(C)=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1/C=N/O
InChIInChI=1S/C13H21NO5/c1-8(2)5-6-16-10-9(7-14-15)17-12-11(10)18-13(3,4)19-12/h5,7,9-12,15H,6H2,1-4H3/b14-7+/t9-,10+,11+,12+/m0/s1
InChIKeyQRIATQMILSXPPK-ZLABXNKNSA-N
MW271.31 g/mol
LogP1.67
Rot. Bonds4

About (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine

(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine (PubChem CID 11054777) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine
PubChem CID11054777
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine
SMILESCC(C)=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1/C=N/O
InChIInChI=1S/C13H21NO5/c1-8(2)5-6-16-10-9(7-14-15)17-12-11(10)18-13(3,4)19-12/h5,7,9-12,15H,6H2,1-4H3/b14-7+/t9-,10+,11+,12+/m0/s1
InChIKeyQRIATQMILSXPPK-ZLABXNKNSA-N
XLogP1.67
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
CID 93476671
[(E)-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11712920
[[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-nitrophenyl)carbamate
CID 87620865
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 25189300
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(1S,2S,4S)-2,4-bis(ethenyl)cyclopentyl]methanone
CID 102259057
(E)-3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enal
CID 11053006
(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6S,6aR)-5-(azidomethyl)-6-ethoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 160914165

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine (CID 11054777) is (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine is CC(C)=CCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1/C=N/O.
What is the InChIKey of (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine?
The InChIKey is QRIATQMILSXPPK-ZLABXNKNSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8(2)5-6-16-10-9(7-14-15)17-12-11(10)18-13(3,4)19-12/h5,7,9-12,15H,6H2,1-4H3/b14-7+/t9-,10+,11+,12+/m0/s1.
What are the key properties of (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine?
(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine has a molecular weight of 271.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 11054777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).