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

C9H17NO4 — CID 154572784

IUPAC(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17NO4/c1-2-10-6-3-5(4-11)7(12)9(14)8(6)13/h3,6-14H,2,4H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeySWVRLYDQSLTARD-XGEHTFHBSA-N
MW203.24 g/mol
LogP-2.02
Rot. Bonds3

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

(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 154572784) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID154572784
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H17NO4/c1-2-10-6-3-5(4-11)7(12)9(14)8(6)13/h3,6-14H,2,4H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeySWVRLYDQSLTARD-XGEHTFHBSA-N
XLogP-2.02
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 154572784) is (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is SWVRLYDQSLTARD-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-10-6-3-5(4-11)7(12)9(14)8(6)13/h3,6-14H,2,4H2,1H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 203.24 g/mol, XLogP of -2.02, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 154572784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).