2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol

C16H28O7 — CID 85197858

IUPAC2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC=C(CO)CC1
InChIInChI=1S/C16H28O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,10-15,17-21H,4-8H2,1-2H3
InChIKeyJLDWWSSQBYGULG-UHFFFAOYSA-N
MW332.39 g/mol
LogP-0.70
Rot. Bonds5

About 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 85197858) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID85197858
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC=C(CO)CC1
InChIInChI=1S/C16H28O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,10-15,17-21H,4-8H2,1-2H3
InChIKeyJLDWWSSQBYGULG-UHFFFAOYSA-N
XLogP-0.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol (CID 85197858) is 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol is CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC=C(CO)CC1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is JLDWWSSQBYGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,10-15,17-21H,4-8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.70, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 85197858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).