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

C16H26O6 — CID 140707014

IUPAC5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCOC1CC(C2CC(=O)C3C(O)CC(O)CC3O2)CCC1O
InChIInChI=1S/C16H26O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h8-11,13-19H,2-7H2,1H3
InChIKeyFKIVLKBLYLMBHU-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.02
Rot. Bonds2

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

5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 140707014) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID140707014
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCOC1CC(C2CC(=O)C3C(O)CC(O)CC3O2)CCC1O
InChIInChI=1S/C16H26O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h8-11,13-19H,2-7H2,1H3
InChIKeyFKIVLKBLYLMBHU-UHFFFAOYSA-N
XLogP0.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 140707014) is 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is COC1CC(C2CC(=O)C3C(O)CC(O)CC3O2)CCC1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is FKIVLKBLYLMBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h8-11,13-19H,2-7H2,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 314.38 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 140707014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).