(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol

C13H18O4 — CID 102092118

IUPAC(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
SMILESCOc1ccc(OC)c2c1[C@H](C)O[C@@H](C)[C@@H]2O
InChIInChI=1S/C13H18O4/c1-7-11-9(15-3)5-6-10(16-4)12(11)13(14)8(2)17-7/h5-8,13-14H,1-4H3/t7-,8-,13-/m0/s1
InChIKeyQGGCNSNPESSETE-UPFKWVMWSA-N
MW238.28 g/mol
LogP2.22
Rot. Bonds2

About (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol

(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol (PubChem CID 102092118) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol.

Molecular Properties

Compound Name(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
PubChem CID102092118
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
SMILESCOc1ccc(OC)c2c1[C@H](C)O[C@@H](C)[C@@H]2O
InChIInChI=1S/C13H18O4/c1-7-11-9(15-3)5-6-10(16-4)12(11)13(14)8(2)17-7/h5-8,13-14H,1-4H3/t7-,8-,13-/m0/s1
InChIKeyQGGCNSNPESSETE-UPFKWVMWSA-N
XLogP2.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
The IUPAC name of (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol (CID 102092118) is (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol.
What is the SMILES notation for (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
The canonical SMILES for (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol is COc1ccc(OC)c2c1[C@H](C)O[C@@H](C)[C@@H]2O.
What is the InChIKey of (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
The InChIKey is QGGCNSNPESSETE-UPFKWVMWSA-N. The full InChI is InChI=1S/C13H18O4/c1-7-11-9(15-3)5-6-10(16-4)12(11)13(14)8(2)17-7/h5-8,13-14H,1-4H3/t7-,8-,13-/m0/s1.
What are the key properties of (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol?
(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol has a molecular weight of 238.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol is sourced from PubChem (CID 102092118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).