(3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one

C11H12O4 — CID 169491606

IUPAC(3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one
SMILESCOc1c(C)c(O)cc2c1[C@@H](O)CC2=O
InChIInChI=1S/C11H12O4/c1-5-7(12)3-6-8(13)4-9(14)10(6)11(5)15-2/h3,9,12,14H,4H2,1-2H3/t9-/m0/s1
InChIKeyZRVBCQIYHYRHIB-VIFPVBQESA-N
MW208.21 g/mol
LogP1.33
Rot. Bonds1

About (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one

(3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one (PubChem CID 169491606) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one
PubChem CID169491606
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one
SMILESCOc1c(C)c(O)cc2c1[C@@H](O)CC2=O
InChIInChI=1S/C11H12O4/c1-5-7(12)3-6-8(13)4-9(14)10(6)11(5)15-2/h3,9,12,14H,4H2,1-2H3/t9-/m0/s1
InChIKeyZRVBCQIYHYRHIB-VIFPVBQESA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one (CID 169491606) is (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one is COc1c(C)c(O)cc2c1[C@@H](O)CC2=O.
What is the InChIKey of (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one?
The InChIKey is ZRVBCQIYHYRHIB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12O4/c1-5-7(12)3-6-8(13)4-9(14)10(6)11(5)15-2/h3,9,12,14H,4H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one?
(3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one has a molecular weight of 208.21 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6-dihydroxy-4-methoxy-5-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 169491606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).