(3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H10O4 — CID 75528781

IUPAC(3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1OC(=O)c2c(O)cccc2[C@@H]1O
InChIInChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m0/s1
InChIKeySTSOHAOGZMLWFR-SSDLBLMSSA-N
MW194.19 g/mol
LogP0.98
Rot. Bonds

About (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

(3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 75528781) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID75528781
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name(3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1OC(=O)c2c(O)cccc2[C@@H]1O
InChIInChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m0/s1
InChIKeySTSOHAOGZMLWFR-SSDLBLMSSA-N
XLogP0.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 75528781) is (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is C[C@@H]1OC(=O)c2c(O)cccc2[C@@H]1O.
What is the InChIKey of (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is STSOHAOGZMLWFR-SSDLBLMSSA-N. The full InChI is InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m0/s1.
What are the key properties of (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
(3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 194.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 75528781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).