(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

C11H12O5 — CID 93061334

IUPAC(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@H](C)OC2=O
InChIInChI=1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3/t5-,10+/m0/s1
InChIKeyMJPSOCVCUXUXLP-XUOSJQGZSA-N
MW224.21 g/mol
LogP0.99
Rot. Bonds1

About (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 93061334) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID93061334
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1cc(O)c2c(c1)[C@H](O)[C@H](C)OC2=O
InChIInChI=1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3/t5-,10+/m0/s1
InChIKeyMJPSOCVCUXUXLP-XUOSJQGZSA-N
XLogP0.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one (CID 93061334) is (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one is COc1cc(O)c2c(c1)[C@H](O)[C@H](C)OC2=O.
What is the InChIKey of (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is MJPSOCVCUXUXLP-XUOSJQGZSA-N. The full InChI is InChI=1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3/t5-,10+/m0/s1.
What are the key properties of (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 224.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 93061334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).