(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol

C13H18O2 — CID 134967604

IUPAC(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
SMILESCC(C)C[C@@H]1OCCc2cc(O)ccc21
InChIInChI=1S/C13H18O2/c1-9(2)7-13-12-4-3-11(14)8-10(12)5-6-15-13/h3-4,8-9,13-14H,5-7H2,1-2H3/t13-/m0/s1
InChIKeyRUPGTHRFQCODDJ-ZDUSSCGKSA-N
MW206.28 g/mol
LogP3.05
Rot. Bonds2

About (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol

(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol (PubChem CID 134967604) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol.

Molecular Properties

Compound Name(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
PubChem CID134967604
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
SMILESCC(C)C[C@@H]1OCCc2cc(O)ccc21
InChIInChI=1S/C13H18O2/c1-9(2)7-13-12-4-3-11(14)8-10(12)5-6-15-13/h3-4,8-9,13-14H,5-7H2,1-2H3/t13-/m0/s1
InChIKeyRUPGTHRFQCODDJ-ZDUSSCGKSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
CID 132523813
6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68884922
8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 67285104
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
CID 755342
1-(1-aminopropan-2-yl)-2,3-dihydro-1H-inden-5-ol
CID 84663504
5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
CID 911185
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 91095644
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135069

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
The IUPAC name of (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol (CID 134967604) is (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol.
What is the SMILES notation for (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
The canonical SMILES for (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol is CC(C)C[C@@H]1OCCc2cc(O)ccc21.
What is the InChIKey of (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
The InChIKey is RUPGTHRFQCODDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)7-13-12-4-3-11(14)8-10(12)5-6-15-13/h3-4,8-9,13-14H,5-7H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
(1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol has a molecular weight of 206.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol is sourced from PubChem (CID 134967604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).