(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one

C11H16O4 — CID 122374715

IUPAC(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
SMILESC[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](O)C2
InChIInChI=1S/C11H16O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h6,9,12,14H,3-5H2,1-2H3/t6-,9+,11+/m1/s1
InChIKeyWUTMPUKLLJPVCV-PUMQYWBSSA-N
MW212.24 g/mol
LogP0.18
Rot. Bonds

About (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one

(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one (PubChem CID 122374715) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one.

Molecular Properties

Compound Name(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
PubChem CID122374715
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
SMILESC[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](O)C2
InChIInChI=1S/C11H16O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h6,9,12,14H,3-5H2,1-2H3/t6-,9+,11+/m1/s1
InChIKeyWUTMPUKLLJPVCV-PUMQYWBSSA-N
XLogP0.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one?
The IUPAC name of (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one (CID 122374715) is (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one.
What is the SMILES notation for (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one?
The canonical SMILES for (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one is C[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](O)C2.
What is the InChIKey of (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one?
The InChIKey is WUTMPUKLLJPVCV-PUMQYWBSSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h6,9,12,14H,3-5H2,1-2H3/t6-,9+,11+/m1/s1.
What are the key properties of (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one?
(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one has a molecular weight of 212.24 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one is sourced from PubChem (CID 122374715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).