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

C10H14O5 — CID 132607007

IUPAC(3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H]1OC(=O)C2=C(O)C[C@H](O)C[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O5/c1-4-9(13)6-2-5(11)3-7(12)8(6)10(14)15-4/h4-6,9,11-13H,2-3H2,1H3/t4-,5-,6-,9-/m1/s1
InChIKeyDETSKMYMPPBOGJ-MWKIOEHESA-N
MW214.22 g/mol
LogP-0.12
Rot. Bonds

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

(3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 132607007) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID132607007
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H]1OC(=O)C2=C(O)C[C@H](O)C[C@H]2[C@@H]1O
InChIInChI=1S/C10H14O5/c1-4-9(13)6-2-5(11)3-7(12)8(6)10(14)15-4/h4-6,9,11-13H,2-3H2,1H3/t4-,5-,6-,9-/m1/s1
InChIKeyDETSKMYMPPBOGJ-MWKIOEHESA-N
XLogP-0.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 132607007) is (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is C[C@H]1OC(=O)C2=C(O)C[C@H](O)C[C@H]2[C@@H]1O.
What is the InChIKey of (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is DETSKMYMPPBOGJ-MWKIOEHESA-N. The full InChI is InChI=1S/C10H14O5/c1-4-9(13)6-2-5(11)3-7(12)8(6)10(14)15-4/h4-6,9,11-13H,2-3H2,1H3/t4-,5-,6-,9-/m1/s1.
What are the key properties of (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
(3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 214.22 g/mol, XLogP of -0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR,6R)-4,6,8-trihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 132607007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).