6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one

C17H20O4 — CID 146018251

IUPAC6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one
SMILESC[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1
InChIInChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
InChIKeyJSPLICPLSKXJBM-QWRGUYRKSA-N
MW288.34 g/mol
LogP3.57
Rot. Bonds2

About 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one

6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one (PubChem CID 146018251) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one
PubChem CID146018251
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one
SMILESC[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1
InChIInChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
InChIKeyJSPLICPLSKXJBM-QWRGUYRKSA-N
XLogP3.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one?
The IUPAC name of 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one (CID 146018251) is 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one.
What is the SMILES notation for 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one?
The canonical SMILES for 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one is C[C@H]1CCC[C@H](Cc2cc3cc(O)cc(O)c3c(=O)o2)C1.
What is the InChIKey of 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one?
The InChIKey is JSPLICPLSKXJBM-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one?
6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one has a molecular weight of 288.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3-[[(1S,3S)-3-methylcyclohexyl]methyl]isochromen-1-one is sourced from PubChem (CID 146018251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).