(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene

C17H20O4 — CID 135023024

IUPAC(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
SMILESCOc1c2c(c(OC)c3c(OC)cccc13)CO[C@@H](C)C2
InChIInChI=1S/C17H20O4/c1-10-8-12-13(9-21-10)17(20-4)15-11(16(12)19-3)6-5-7-14(15)18-2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
InChIKeyOLRPFBUCBNIBEY-JTQLQIEISA-N
MW288.34 g/mol
LogP3.33
Rot. Bonds3

About (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene

(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene (PubChem CID 135023024) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene.

Molecular Properties

Compound Name(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
PubChem CID135023024
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
SMILESCOc1c2c(c(OC)c3c(OC)cccc13)CO[C@@H](C)C2
InChIInChI=1S/C17H20O4/c1-10-8-12-13(9-21-10)17(20-4)15-11(16(12)19-3)6-5-7-14(15)18-2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
InChIKeyOLRPFBUCBNIBEY-JTQLQIEISA-N
XLogP3.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
CID 25111421
8-methoxy-3,4-dimethyl-3,4-dihydro-1H-isochromene
CID 14216292
(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione
CID 12037238
(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 102140355
8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-6-ol
CID 10262037
(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 160629931
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
(11R,15R)-2,4,9,17-tetramethoxy-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 72724374
2-fluoro-1,4,8-trimethoxynaphthalene
CID 11253337
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
(3R,3aS,6R,6aS)-3,6-bis(2,3-dimethoxyphenoxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 163193998
4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one
CID 123546293

Frequently Asked Questions

What is the IUPAC name of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?
The IUPAC name of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene (CID 135023024) is (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene.
What is the SMILES notation for (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?
The canonical SMILES for (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene is COc1c2c(c(OC)c3c(OC)cccc13)CO[C@@H](C)C2.
What is the InChIKey of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?
The InChIKey is OLRPFBUCBNIBEY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20O4/c1-10-8-12-13(9-21-10)17(20-4)15-11(16(12)19-3)6-5-7-14(15)18-2/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene?
(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene has a molecular weight of 288.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene is sourced from PubChem (CID 135023024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).