3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol

C19H24O5 — CID 134975349

IUPAC3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H](C)O[C@@H](CC(O)CO)C2
InChIInChI=1S/C19H24O5/c1-11-17-16(9-13(24-11)8-12(21)10-20)18(22-2)14-6-4-5-7-15(14)19(17)23-3/h4-7,11-13,20-21H,8-10H2,1-3H3/t11-,12?,13+/m1/s1
InChIKeyDQCXAKWFVSECAR-YPHAAILGSA-N
MW332.40 g/mol
LogP2.60
Rot. Bonds5

About 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol

3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol (PubChem CID 134975349) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol
PubChem CID134975349
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H](C)O[C@@H](CC(O)CO)C2
InChIInChI=1S/C19H24O5/c1-11-17-16(9-13(24-11)8-12(21)10-20)18(22-2)14-6-4-5-7-15(14)19(17)23-3/h4-7,11-13,20-21H,8-10H2,1-3H3/t11-,12?,13+/m1/s1
InChIKeyDQCXAKWFVSECAR-YPHAAILGSA-N
XLogP2.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol?
The IUPAC name of 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol (CID 134975349) is 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol?
The canonical SMILES for 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol is COc1c2c(c(OC)c3ccccc13)[C@@H](C)O[C@@H](CC(O)CO)C2.
What is the InChIKey of 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol?
The InChIKey is DQCXAKWFVSECAR-YPHAAILGSA-N. The full InChI is InChI=1S/C19H24O5/c1-11-17-16(9-13(24-11)8-12(21)10-20)18(22-2)14-6-4-5-7-15(14)19(17)23-3/h4-7,11-13,20-21H,8-10H2,1-3H3/t11-,12?,13+/m1/s1.
What are the key properties of 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol?
3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol has a molecular weight of 332.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol is sourced from PubChem (CID 134975349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).