(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine

C21H25NO5 — CID 134865924

IUPAC(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine
SMILESCO[C@@H]1OC(C)[C@@H](OCc2ccccc2)/C(=N\O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO5/c1-15-19(25-13-16-9-5-3-6-10-16)18(22-23)20(21(24-2)27-15)26-14-17-11-7-4-8-12-17/h3-12,15,19-21,23H,13-14H2,1-2H3/b22-18+/t15?,19-,20+,21-/m1/s1
InChIKeyVZSKFCQCMVYCHZ-CPSNZDJDSA-N
MW371.43 g/mol
LogP3.38
Rot. Bonds7

About (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine

(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine (PubChem CID 134865924) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine
PubChem CID134865924
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine
SMILESCO[C@@H]1OC(C)[C@@H](OCc2ccccc2)/C(=N\O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO5/c1-15-19(25-13-16-9-5-3-6-10-16)18(22-23)20(21(24-2)27-15)26-14-17-11-7-4-8-12-17/h3-12,15,19-21,23H,13-14H2,1-2H3/b22-18+/t15?,19-,20+,21-/m1/s1
InChIKeyVZSKFCQCMVYCHZ-CPSNZDJDSA-N
XLogP3.38
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine
CID 6036183
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
Methyl 2,3-di-O-benzylhexopyranoside
CID 260673
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3-ol
CID 10317276
Methyl 2,6-di-O-benzyl-alpha-D-mannopyranoside
CID 21604246
CID 131874801
CID 131874801
methyl 2,3,4-tri-O-benzyl-6-deoxy-alpha-d-glucopyranoside
CID 10503640
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10937634
(2R,3R,4S,5R,6R)-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 11100814
Allyl-2,3-di-O-benzyl-alpha-D-glucopyranoside
CID 11729074
[(2S,4S,5R,6S)-6-methoxy-3-methylidene-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 11760427
2-Ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 23541139

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine (CID 134865924) is (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine is CO[C@@H]1OC(C)[C@@H](OCc2ccccc2)/C(=N\O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine?
The InChIKey is VZSKFCQCMVYCHZ-CPSNZDJDSA-N. The full InChI is InChI=1S/C21H25NO5/c1-15-19(25-13-16-9-5-3-6-10-16)18(22-23)20(21(24-2)27-15)26-14-17-11-7-4-8-12-17/h3-12,15,19-21,23H,13-14H2,1-2H3/b22-18+/t15?,19-,20+,21-/m1/s1.
What are the key properties of (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine?
(NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine has a molecular weight of 371.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,3S,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ylidene]hydroxylamine is sourced from PubChem (CID 134865924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).