(1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol

C18H20O4 — CID 122206298

IUPAC(1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILESCc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C18H20O4/c1-9-11(3)22-18(12-4-6-13(19)7-5-12)17-15(21)8-14(20)10(2)16(9)17/h4-9,11,18-21H,1-3H3/t9-,11-,18-/m1/s1
InChIKeyVJFJLZJZRYKHIS-RJFHMIALSA-N
MW300.35 g/mol
LogP3.72
Rot. Bonds1

About (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol

(1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol (PubChem CID 122206298) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol.

Molecular Properties

Compound Name(1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol
PubChem CID122206298
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILESCc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C18H20O4/c1-9-11(3)22-18(12-4-6-13(19)7-5-12)17-15(21)8-14(20)10(2)16(9)17/h4-9,11,18-21H,1-3H3/t9-,11-,18-/m1/s1
InChIKeyVJFJLZJZRYKHIS-RJFHMIALSA-N
XLogP3.72
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
The IUPAC name of (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol (CID 122206298) is (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol.
What is the SMILES notation for (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
The canonical SMILES for (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol is Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2c1ccc(O)cc1.
What is the InChIKey of (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
The InChIKey is VJFJLZJZRYKHIS-RJFHMIALSA-N. The full InChI is InChI=1S/C18H20O4/c1-9-11(3)22-18(12-4-6-13(19)7-5-12)17-15(21)8-14(20)10(2)16(9)17/h4-9,11,18-21H,1-3H3/t9-,11-,18-/m1/s1.
What are the key properties of (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol?
(1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol has a molecular weight of 300.35 g/mol, XLogP of 3.72, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-1-(4-hydroxyphenyl)-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-6,8-diol is sourced from PubChem (CID 122206298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).