4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C14H25NO8 — CID 21021659

IUPAC4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESNC1C=C(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C14H25NO8/c15-7-1-6(4-17)14(13(22)10(7)19)23-8-2-5(3-16)9(18)12(21)11(8)20/h1,5,7-14,16-22H,2-4,15H2
InChIKeyRVDJCCAHOOQOPR-UHFFFAOYSA-N
MW335.35 g/mol
LogP-4.18
Rot. Bonds4

About 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 21021659) has the molecular formula C14H25NO8 and a molecular weight of 335.35 g/mol. Its IUPAC name is 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID21021659
Molecular FormulaC14H25NO8
Molecular Weight335.35 g/mol
Exact Mass335.16
IUPAC Name4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESNC1C=C(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C14H25NO8/c15-7-1-6(4-17)14(13(22)10(7)19)23-8-2-5(3-16)9(18)12(21)11(8)20/h1,5,7-14,16-22H,2-4,15H2
InChIKeyRVDJCCAHOOQOPR-UHFFFAOYSA-N
XLogP-4.18
TPSA176.86 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.35
LogP ≤ 5-4.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 163477548
trans-(1R,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 173987634

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 21021659) is 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is NC1C=C(CO)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is RVDJCCAHOOQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO8/c15-7-1-6(4-17)14(13(22)10(7)19)23-8-2-5(3-16)9(18)12(21)11(8)20/h1,5,7-14,16-22H,2-4,15H2.
What are the key properties of 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 335.35 g/mol, XLogP of -4.18, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 21021659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).