(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene

C13H18O3 — CID 101024158

IUPAC(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
SMILESCOc1ccc(OC)c2c1C[C@H](C)O[C@H]2C
InChIInChI=1S/C13H18O3/c1-8-7-10-11(14-3)5-6-12(15-4)13(10)9(2)16-8/h5-6,8-9H,7H2,1-4H3/t8-,9-/m0/s1
InChIKeyWMSWBWIVXFJBJH-IUCAKERBSA-N
MW222.28 g/mol
LogP2.73
Rot. Bonds2

About (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene

(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene (PubChem CID 101024158) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
PubChem CID101024158
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
SMILESCOc1ccc(OC)c2c1C[C@H](C)O[C@H]2C
InChIInChI=1S/C13H18O3/c1-8-7-10-11(14-3)5-6-12(15-4)13(10)9(2)16-8/h5-6,8-9H,7H2,1-4H3/t8-,9-/m0/s1
InChIKeyWMSWBWIVXFJBJH-IUCAKERBSA-N
XLogP2.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
CID 25111421
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 71578620
(1S,3S)-5-iodo-1,3-dimethyl-6,8-di(propan-2-yloxy)-3,4-dihydro-1H-isochromene
CID 10739951
(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
(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
CID 102092118
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
(1R,3S,4R)-8-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-4,5-diol
CID 15418342
(1S,3S)-1,8-dimethoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-ol
CID 11276455
(5S,7R)-N-[(3,4-dimethoxyphenyl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146104981
1-chloro-4,7-dimethoxy-2,3-dihydro-1H-indene
CID 61383826
3-(aminomethyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 82159280
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene (CID 101024158) is (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene is COc1ccc(OC)c2c1C[C@H](C)O[C@H]2C.
What is the InChIKey of (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene?
The InChIKey is WMSWBWIVXFJBJH-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-7-10-11(14-3)5-6-12(15-4)13(10)9(2)16-8/h5-6,8-9H,7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene?
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene has a molecular weight of 222.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 101024158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).