(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one

C12H14O5 — CID 155937314

IUPAC(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCO[C@H]1c2c(O)cc(C)c(O)c2C(=O)O[C@@H]1C
InChIInChI=1S/C12H14O5/c1-5-4-7(13)8-9(10(5)14)12(15)17-6(2)11(8)16-3/h4,6,11,13-14H,1-3H3/t6-,11-/m1/s1
InChIKeyRADQAFMQXQGOGQ-KSBSHMNSSA-N
MW238.24 g/mol
LogP1.65
Rot. Bonds1

About (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one

(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 155937314) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID155937314
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
SMILESCO[C@H]1c2c(O)cc(C)c(O)c2C(=O)O[C@@H]1C
InChIInChI=1S/C12H14O5/c1-5-4-7(13)8-9(10(5)14)12(15)17-6(2)11(8)16-3/h4,6,11,13-14H,1-3H3/t6-,11-/m1/s1
InChIKeyRADQAFMQXQGOGQ-KSBSHMNSSA-N
XLogP1.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one (CID 155937314) is (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one is CO[C@H]1c2c(O)cc(C)c(O)c2C(=O)O[C@@H]1C.
What is the InChIKey of (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is RADQAFMQXQGOGQ-KSBSHMNSSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-4-7(13)8-9(10(5)14)12(15)17-6(2)11(8)16-3/h4,6,11,13-14H,1-3H3/t6-,11-/m1/s1.
What are the key properties of (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one?
(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 238.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 155937314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).