(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one

C10H12O4 — CID 54687367

IUPAC(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
SMILESC[C@H]1OC(=O)C2=C(O)C=CC[C@H]2[C@@H]1O
InChIInChI=1S/C10H12O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2,4-6,9,11-12H,3H2,1H3/t5-,6-,9-/m1/s1
InChIKeyUWSQDVQKLXZPMB-HCVRKRLWSA-N
MW196.20 g/mol
LogP0.68
Rot. Bonds

About (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one

(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one (PubChem CID 54687367) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
PubChem CID54687367
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
SMILESC[C@H]1OC(=O)C2=C(O)C=CC[C@H]2[C@@H]1O
InChIInChI=1S/C10H12O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2,4-6,9,11-12H,3H2,1H3/t5-,6-,9-/m1/s1
InChIKeyUWSQDVQKLXZPMB-HCVRKRLWSA-N
XLogP0.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
The IUPAC name of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one (CID 54687367) is (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one.
What is the SMILES notation for (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
The canonical SMILES for (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one is C[C@H]1OC(=O)C2=C(O)C=CC[C@H]2[C@@H]1O.
What is the InChIKey of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
The InChIKey is UWSQDVQKLXZPMB-HCVRKRLWSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2,4-6,9,11-12H,3H2,1H3/t5-,6-,9-/m1/s1.
What are the key properties of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one has a molecular weight of 196.20 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one is sourced from PubChem (CID 54687367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).