5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C17H28O6 — CID 140633960

IUPAC5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCOC1CC(O)C2C(=O)CC(C3CCC(OC)C(O)C3)OC2C1
InChIInChI=1S/C17H28O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h9-12,14-19H,3-8H2,1-2H3
InChIKeyIZIJQIONCLSZLI-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.67
Rot. Bonds3

About 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 140633960) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID140633960
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCOC1CC(O)C2C(=O)CC(C3CCC(OC)C(O)C3)OC2C1
InChIInChI=1S/C17H28O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h9-12,14-19H,3-8H2,1-2H3
InChIKeyIZIJQIONCLSZLI-UHFFFAOYSA-N
XLogP0.67
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 140633960) is 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is COC1CC(O)C2C(=O)CC(C3CCC(OC)C(O)C3)OC2C1.
What is the InChIKey of 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is IZIJQIONCLSZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h9-12,14-19H,3-8H2,1-2H3.
What are the key properties of 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 328.41 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-7-methoxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 140633960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).