(4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol

C13H27NO4 — CID 146550772

IUPAC(4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol
SMILESCO[C@H](/C(=N\OC(C)(C)C)C(O)C(C)O)C(C)C
InChIInChI=1S/C13H27NO4/c1-8(2)12(17-7)10(11(16)9(3)15)14-18-13(4,5)6/h8-9,11-12,15-16H,1-7H3/b14-10-/t9?,11?,12-/m0/s1
InChIKeyYGNJZSXZPKTMRK-IWDLUNDOSA-N
MW261.36 g/mol
LogP1.57
Rot. Bonds6

About (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol

(4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol (PubChem CID 146550772) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol.

Molecular Properties

Compound Name(4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol
PubChem CID146550772
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol
SMILESCO[C@H](/C(=N\OC(C)(C)C)C(O)C(C)O)C(C)C
InChIInChI=1S/C13H27NO4/c1-8(2)12(17-7)10(11(16)9(3)15)14-18-13(4,5)6/h8-9,11-12,15-16H,1-7H3/b14-10-/t9?,11?,12-/m0/s1
InChIKeyYGNJZSXZPKTMRK-IWDLUNDOSA-N
XLogP1.57
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol with MolForge

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Related Compounds

(2R,3R,4Z)-5-methoxy-6-methyl-4-(2-methylpropoxyimino)heptane-2,3-diol
CID 146550735
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
4-methoxy-2,5,5-trimethylhexan-3-ol
CID 116713037
(2R,3S)-3,4,4-trimethylpentan-2-ol
CID 58403064
3-tert-butyl-4,4-dimethylpentan-2-ol
CID 59805518
ethane-1,1,1-triol;methoxymethanediol
CID 158946660
[1-amino-2-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]pentan-3-yl] carbamate
CID 173221121
4-methoxy-5-methylhexan-3-one
CID 83225971
sodium 3-hydroxy-2-methoxybutanoate
CID 73426627
bromo(methoxy)methanol
CID 54225350
1-hydroxyethyl hypobromite
CID 141268184
ethane;1-methoxyethanol
CID 157348595

Frequently Asked Questions

What is the IUPAC name of (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol?
The IUPAC name of (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol (CID 146550772) is (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol.
What is the SMILES notation for (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol?
The canonical SMILES for (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol is CO[C@H](/C(=N\OC(C)(C)C)C(O)C(C)O)C(C)C.
What is the InChIKey of (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol?
The InChIKey is YGNJZSXZPKTMRK-IWDLUNDOSA-N. The full InChI is InChI=1S/C13H27NO4/c1-8(2)12(17-7)10(11(16)9(3)15)14-18-13(4,5)6/h8-9,11-12,15-16H,1-7H3/b14-10-/t9?,11?,12-/m0/s1.
What are the key properties of (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol?
(4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol has a molecular weight of 261.36 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5S)-5-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxyimino]heptane-2,3-diol is sourced from PubChem (CID 146550772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).