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

C16H26O5 — CID 140633953

IUPAC7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCOC1CC(C2CC(=O)C3CCC(O)CC3O2)CCC1O
InChIInChI=1S/C16H26O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h9-12,14-18H,2-8H2,1H3
InChIKeyRJOQQAFHFZEJST-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.05
Rot. Bonds2

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

7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 140633953) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID140633953
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCOC1CC(C2CC(=O)C3CCC(O)CC3O2)CCC1O
InChIInChI=1S/C16H26O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h9-12,14-18H,2-8H2,1H3
InChIKeyRJOQQAFHFZEJST-UHFFFAOYSA-N
XLogP1.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 140633953) is 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is COC1CC(C2CC(=O)C3CCC(O)CC3O2)CCC1O.
What is the InChIKey of 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is RJOQQAFHFZEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h9-12,14-18H,2-8H2,1H3.
What are the key properties of 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 298.38 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 140633953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).