(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol

C10H19NO3 — CID 72699790

IUPAC(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol
SMILESCC(C)CN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO3/c1-6(2)5-11-7-3-4-8(12)10(14)9(7)13/h3-4,6-14H,5H2,1-2H3/t7-,8+,9+,10+/m0/s1
InChIKeySDOUZJGXMWXJFF-SGIHWFKDSA-N
MW201.27 g/mol
LogP-0.75
Rot. Bonds3

About (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol

(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol (PubChem CID 72699790) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol
PubChem CID72699790
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol
SMILESCC(C)CN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO3/c1-6(2)5-11-7-3-4-8(12)10(14)9(7)13/h3-4,6-14H,5H2,1-2H3/t7-,8+,9+,10+/m0/s1
InChIKeySDOUZJGXMWXJFF-SGIHWFKDSA-N
XLogP-0.75
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.75
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 (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol (CID 72699790) is (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol is CC(C)CN[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol?
The InChIKey is SDOUZJGXMWXJFF-SGIHWFKDSA-N. The full InChI is InChI=1S/C10H19NO3/c1-6(2)5-11-7-3-4-8(12)10(14)9(7)13/h3-4,6-14H,5H2,1-2H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol?
(1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol has a molecular weight of 201.27 g/mol, XLogP of -0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-6-(2-methylpropylamino)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 72699790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).