2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol

C16H28O7 — CID 56776223

IUPAC2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
SMILESCC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h4,8,10-15,17-21H,5-7H2,1-3H3
InChIKeyDIPALNDKWHCLEA-UHFFFAOYSA-N
MW332.39 g/mol
LogP-0.70
Rot. Bonds4

About 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol (PubChem CID 56776223) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
PubChem CID56776223
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol
SMILESCC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h4,8,10-15,17-21H,5-7H2,1-3H3
InChIKeyDIPALNDKWHCLEA-UHFFFAOYSA-N
XLogP-0.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
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-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol (CID 56776223) is 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol is CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1.
What is the InChIKey of 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
The InChIKey is DIPALNDKWHCLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h4,8,10-15,17-21H,5-7H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 56776223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).