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

C18H22O4 — CID 25111421

IUPAC(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
SMILESCOc1c2c(c(OC)c3c(OC)cccc13)[C@H](C)O[C@@H](C)C2
InChIInChI=1S/C18H22O4/c1-10-9-13-15(11(2)22-10)18(21-5)16-12(17(13)20-4)7-6-8-14(16)19-3/h6-8,10-11H,9H2,1-5H3/t10-,11-/m0/s1
InChIKeyPABNFDKNSBVZMX-QWRGUYRKSA-N
MW302.37 g/mol
LogP3.89
Rot. Bonds3

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

(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene (PubChem CID 25111421) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene.

Molecular Properties

Compound Name(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
PubChem CID25111421
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
SMILESCOc1c2c(c(OC)c3c(OC)cccc13)[C@H](C)O[C@@H](C)C2
InChIInChI=1S/C18H22O4/c1-10-9-13-15(11(2)22-10)18(21-5)16-12(17(13)20-4)7-6-8-14(16)19-3/h6-8,10-11H,9H2,1-5H3/t10-,11-/m0/s1
InChIKeyPABNFDKNSBVZMX-QWRGUYRKSA-N
XLogP3.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
CID 135023024
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 101024158
(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
3-[(1R,3R)-5,10-dimethoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]propane-1,2-diol
CID 134975349
(11R,15R,17R)-2,4,5,9-tetramethoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 56590221
(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 15871974
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one
CID 123546293
(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione
CID 12037238
2-fluoro-1,4,8-trimethoxynaphthalene
CID 11253337
4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol
CID 74818012
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene?
The IUPAC name of (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene (CID 25111421) is (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene.
What is the SMILES notation for (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene?
The canonical SMILES for (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene is COc1c2c(c(OC)c3c(OC)cccc13)[C@H](C)O[C@@H](C)C2.
What is the InChIKey of (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene?
The InChIKey is PABNFDKNSBVZMX-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H22O4/c1-10-9-13-15(11(2)22-10)18(21-5)16-12(17(13)20-4)7-6-8-14(16)19-3/h6-8,10-11H,9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene?
(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene has a molecular weight of 302.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene is sourced from PubChem (CID 25111421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).