(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol

C12H19NO3 — CID 56969455

IUPAC(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol
SMILESC=CCN(CC=C)[C@@H]1C=C[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19NO3/c1-3-7-13(8-4-2)9-5-6-10(14)12(16)11(9)15/h3-6,9-12,14-16H,1-2,7-8H2/t9-,10-,11+,12-/m1/s1
InChIKeyNDCJEFQCFFUAPQ-WISYIIOYSA-N
MW225.29 g/mol
LogP-0.32
Rot. Bonds5

About (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol

(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol (PubChem CID 56969455) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol
PubChem CID56969455
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol
SMILESC=CCN(CC=C)[C@@H]1C=C[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19NO3/c1-3-7-13(8-4-2)9-5-6-10(14)12(16)11(9)15/h3-6,9-12,14-16H,1-2,7-8H2/t9-,10-,11+,12-/m1/s1
InChIKeyNDCJEFQCFFUAPQ-WISYIIOYSA-N
XLogP-0.32
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
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,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol (CID 56969455) is (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol is C=CCN(CC=C)[C@@H]1C=C[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol?
The InChIKey is NDCJEFQCFFUAPQ-WISYIIOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-7-13(8-4-2)9-5-6-10(14)12(16)11(9)15/h3-6,9-12,14-16H,1-2,7-8H2/t9-,10-,11+,12-/m1/s1.
What are the key properties of (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol?
(1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol has a molecular weight of 225.29 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R)-6-[bis(prop-2-enyl)amino]cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 56969455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).