trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol

C7H13NO3 — CID 130875562

IUPACtrans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol
SMILESCC1C(=NO)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C7H13NO3/c1-4-6(8-11)2-5(9)3-7(4)10/h4-5,7,9-11H,2-3H2,1H3/t4?,5-,7+/m1/s1
InChIKeyKZTRVRGSFRNLCE-POZMTGOASA-N
MW159.18 g/mol
LogP-0.03
Rot. Bonds

About trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol

trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol (PubChem CID 130875562) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol
PubChem CID130875562
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nametrans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol
SMILESCC1C(=NO)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C7H13NO3/c1-4-6(8-11)2-5(9)3-7(4)10/h4-5,7,9-11H,2-3H2,1H3/t4?,5-,7+/m1/s1
InChIKeyKZTRVRGSFRNLCE-POZMTGOASA-N
XLogP-0.03
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol (CID 130875562) is trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol is CC1C(=NO)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol?
The InChIKey is KZTRVRGSFRNLCE-POZMTGOASA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-6(8-11)2-5(9)3-7(4)10/h4-5,7,9-11H,2-3H2,1H3/t4?,5-,7+/m1/s1.
What are the key properties of trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol?
trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol has a molecular weight of 159.18 g/mol, XLogP of -0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-hydroxyimino-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 130875562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).