(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C19H22O4 — CID 59868662

IUPAC(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@H]3CCC[C@]2(CC1=O)c1c(ccc(OC)c1O)C3
InChIInChI=1S/C19H22O4/c1-22-15-6-5-12-8-11-4-3-7-19(17(12)18(15)21)10-14(20)16(23-2)9-13(11)19/h5-6,9,11,13,21H,3-4,7-8,10H2,1-2H3/t11-,13?,19+/m0/s1
InChIKeyXQJPPQPJUZTHKT-IDOLGKFDSA-N
MW314.38 g/mol
LogP3.11
Rot. Bonds2

About (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 59868662) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID59868662
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@H]3CCC[C@]2(CC1=O)c1c(ccc(OC)c1O)C3
InChIInChI=1S/C19H22O4/c1-22-15-6-5-12-8-11-4-3-7-19(17(12)18(15)21)10-14(20)16(23-2)9-13(11)19/h5-6,9,11,13,21H,3-4,7-8,10H2,1-2H3/t11-,13?,19+/m0/s1
InChIKeyXQJPPQPJUZTHKT-IDOLGKFDSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9R,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 87910304
(1R,9S)-17-(cyclopropylmethyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158914068
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
(1S,9R,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one bromide
CID 87910278
(1R,9S,10R)-17-benzyl-3-hydroxy-4,12-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 10074694
4a-(2-hydroxy-3-methoxy-6-methylphenyl)-7-methoxy-1-methyl-1,2,3,4,5,8a-hexahydroisoquinolin-6-one
CID 53358974
(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928140
(1R,9S)-4,12-dimethoxy-3-methyl-17-(2-oxopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162010769
(1R,9S,10S)-3-[8-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxy]octoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 57400149
(1R,9S)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(3,5-dimethylbenzoyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158483453
bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
CID 57393239
(1R,9S)-6-bromo-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 53241849

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 59868662) is (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2[C@H]3CCC[C@]2(CC1=O)c1c(ccc(OC)c1O)C3.
What is the InChIKey of (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is XQJPPQPJUZTHKT-IDOLGKFDSA-N. The full InChI is InChI=1S/C19H22O4/c1-22-15-6-5-12-8-11-4-3-7-19(17(12)18(15)21)10-14(20)16(23-2)9-13(11)19/h5-6,9,11,13,21H,3-4,7-8,10H2,1-2H3/t11-,13?,19+/m0/s1.
What are the key properties of (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 314.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-hydroxy-4,12-dimethoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 59868662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).