(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol

C12H15ClO3 — CID 101245835

IUPAC(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
SMILESCOc1ccc2c(c1Cl)[C@@H](O)[C@H](C)O[C@H]2C
InChIInChI=1S/C12H15ClO3/c1-6-8-4-5-9(15-3)11(13)10(8)12(14)7(2)16-6/h4-7,12,14H,1-3H3/t6-,7-,12-/m0/s1
InChIKeyUXCHUZAFBLXZNU-WSFZALMZSA-N
MW242.70 g/mol
LogP2.86
Rot. Bonds1

About (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol

(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol (PubChem CID 101245835) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol.

Molecular Properties

Compound Name(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
PubChem CID101245835
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
SMILESCOc1ccc2c(c1Cl)[C@@H](O)[C@H](C)O[C@H]2C
InChIInChI=1S/C12H15ClO3/c1-6-8-4-5-9(15-3)11(13)10(8)12(14)7(2)16-6/h4-7,12,14H,1-3H3/t6-,7-,12-/m0/s1
InChIKeyUXCHUZAFBLXZNU-WSFZALMZSA-N
XLogP2.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
The IUPAC name of (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol (CID 101245835) is (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol.
What is the SMILES notation for (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
The canonical SMILES for (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol is COc1ccc2c(c1Cl)[C@@H](O)[C@H](C)O[C@H]2C.
What is the InChIKey of (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
The InChIKey is UXCHUZAFBLXZNU-WSFZALMZSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-6-8-4-5-9(15-3)11(13)10(8)12(14)7(2)16-6/h4-7,12,14H,1-3H3/t6-,7-,12-/m0/s1.
What are the key properties of (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
(1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol has a molecular weight of 242.70 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-5-chloro-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol is sourced from PubChem (CID 101245835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).