(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol

C14H20O3 — CID 134967689

IUPAC(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
SMILESCOc1cc2c(cc1O)CCO[C@H]2CC(C)C
InChIInChI=1S/C14H20O3/c1-9(2)6-13-11-8-14(16-3)12(15)7-10(11)4-5-17-13/h7-9,13,15H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCINCRGWLKAFXMR-ZDUSSCGKSA-N
MW236.31 g/mol
LogP3.06
Rot. Bonds3

About (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol

(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol (PubChem CID 134967689) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol.

Molecular Properties

Compound Name(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
PubChem CID134967689
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol
SMILESCOc1cc2c(cc1O)CCO[C@H]2CC(C)C
InChIInChI=1S/C14H20O3/c1-9(2)6-13-11-8-14(16-3)12(15)7-10(11)4-5-17-13/h7-9,13,15H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyCINCRGWLKAFXMR-ZDUSSCGKSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
The IUPAC name of (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol (CID 134967689) is (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol.
What is the SMILES notation for (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
The canonical SMILES for (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol is COc1cc2c(cc1O)CCO[C@H]2CC(C)C.
What is the InChIKey of (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
The InChIKey is CINCRGWLKAFXMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)6-13-11-8-14(16-3)12(15)7-10(11)4-5-17-13/h7-9,13,15H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol?
(1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol has a molecular weight of 236.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-methoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isochromen-6-ol is sourced from PubChem (CID 134967689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).