(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

C10H14O4 — CID 54682786

IUPAC(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H]1OC(=O)C2=C(O)CCC[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h5-6,9,11-12H,2-4H2,1H3/t5-,6-,9-/m1/s1
InChIKeyDMSJNSRRGQBKJW-HCVRKRLWSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds

About (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 54682786) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID54682786
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H]1OC(=O)C2=C(O)CCC[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h5-6,9,11-12H,2-4H2,1H3/t5-,6-,9-/m1/s1
InChIKeyDMSJNSRRGQBKJW-HCVRKRLWSA-N
XLogP0.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
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,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 54682786) is (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is C[C@H]1OC(=O)C2=C(O)CCC[C@H]2[C@@H]1O.
What is the InChIKey of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is DMSJNSRRGQBKJW-HCVRKRLWSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h5-6,9,11-12H,2-4H2,1H3/t5-,6-,9-/m1/s1.
What are the key properties of (3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
(3R,4S,4aR)-4,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 198.22 g/mol, XLogP of 0.90, 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,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 54682786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).