1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione

C18H15ClO5 — CID 163050525

IUPAC1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
SMILESCC1Cc2ccccc2C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H15ClO5/c1-9-6-10-4-2-3-5-11(10)13(20)7-12-16(18(23)24-9)14(21)8-15(22)17(12)19/h2-5,8-9,21-22H,6-7H2,1H3
InChIKeyXQFBITSYAUZTRB-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.28
Rot. Bonds

About 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione

1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione (PubChem CID 163050525) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione.

Molecular Properties

Compound Name1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
PubChem CID163050525
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Name1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
SMILESCC1Cc2ccccc2C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H15ClO5/c1-9-6-10-4-2-3-5-11(10)13(20)7-12-16(18(23)24-9)14(21)8-15(22)17(12)19/h2-5,8-9,21-22H,6-7H2,1H3
InChIKeyXQFBITSYAUZTRB-UHFFFAOYSA-N
XLogP3.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione with MolForge

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Related Compounds

(4R)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91278366
(4S,6S,7R)-15-chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 162982050
(4R,6S,7S)-15-chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 91508879
(4R,6R,7Z,9R,10S)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 162853599
(4R,7Z)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 102366589
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(4R,6S,7S)-7,15-dichloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 91195887
(4R,6R,7R,8Z,10E)-7,15-dichloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
CID 45270822
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 152743492
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
(4S,6Z,9S,10S)-14-chloro-9,10,15,17-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[11.4.0]heptadeca-1(13),6,14,16-tetraene-2,8-dione
CID 59482093

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione?
The IUPAC name of 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione (CID 163050525) is 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione.
What is the SMILES notation for 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione?
The canonical SMILES for 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione is CC1Cc2ccccc2C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione?
The InChIKey is XQFBITSYAUZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-9-6-10-4-2-3-5-11(10)13(20)7-12-16(18(23)24-9)14(21)8-15(22)17(12)19/h2-5,8-9,21-22H,6-7H2,1H3.
What are the key properties of 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione?
1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione has a molecular weight of 346.77 g/mol, XLogP of 3.28, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione is sourced from PubChem (CID 163050525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).