(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol

C12H16O4 — CID 15418342

IUPAC(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol
SMILESCOc1ccc(O)c2c1[C@@H](C)O[C@@H](C)[C@@H]2O
InChIInChI=1S/C12H16O4/c1-6-10-9(15-3)5-4-8(13)11(10)12(14)7(2)16-6/h4-7,12-14H,1-3H3/t6-,7+,12+/m1/s1
InChIKeyNRRHRMFXTVQERN-LTMDPNIMSA-N
MW224.26 g/mol
LogP1.91
Rot. Bonds1

About (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol

(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol (PubChem CID 15418342) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol.

Molecular Properties

Compound Name(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol
PubChem CID15418342
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol
SMILESCOc1ccc(O)c2c1[C@@H](C)O[C@@H](C)[C@@H]2O
InChIInChI=1S/C12H16O4/c1-6-10-9(15-3)5-4-8(13)11(10)12(14)7(2)16-6/h4-7,12-14H,1-3H3/t6-,7+,12+/m1/s1
InChIKeyNRRHRMFXTVQERN-LTMDPNIMSA-N
XLogP1.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
CID 102092118
(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
CID 101245835
(1R,3R,4R)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
CID 101144289
(1S,3R,4S)-6,8-dimethoxy-1,3-dimethyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-4-ol
CID 101144288
(1S,2R,3R,10S,11S,12R)-8-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,5,10-triol
CID 10492545
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 101024158
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 71578620
3-methoxy-2-(3-methylcyclobutyl)phenol
CID 163644409
(4S)-4-amino-5-methoxy-3,4-dihydro-2H-chromen-8-ol
CID 130706327
2-bromo-4-methoxy-3-methylphenol
CID 54571766
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol?
The IUPAC name of (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol (CID 15418342) is (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol.
What is the SMILES notation for (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol?
The canonical SMILES for (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol is COc1ccc(O)c2c1[C@@H](C)O[C@@H](C)[C@@H]2O.
What is the InChIKey of (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol?
The InChIKey is NRRHRMFXTVQERN-LTMDPNIMSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-10-9(15-3)5-4-8(13)11(10)12(14)7(2)16-6/h4-7,12-14H,1-3H3/t6-,7+,12+/m1/s1.
What are the key properties of (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol?
(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol has a molecular weight of 224.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol is sourced from PubChem (CID 15418342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).