(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

C7H13NO3 — CID 5287612

IUPAC(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
SMILESN[C@H]1C=C(CO)C[C@H](O)[C@H]1O
InChIInChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
InChIKeyBMZJPVSGERKRHP-ACZMJKKPSA-N
MW159.18 g/mol
LogP-1.64
Rot. Bonds1

About (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol (PubChem CID 5287612) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
PubChem CID5287612
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
SMILESN[C@H]1C=C(CO)C[C@H](O)[C@H]1O
InChIInChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
InChIKeyBMZJPVSGERKRHP-ACZMJKKPSA-N
XLogP-1.64
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol (CID 5287612) is (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol is N[C@H]1C=C(CO)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol?
The InChIKey is BMZJPVSGERKRHP-ACZMJKKPSA-N. The full InChI is InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol?
(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol has a molecular weight of 159.18 g/mol, XLogP of -1.64, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 5287612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).