8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one

C18H17ClO5 — CID 14825968

IUPAC8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
SMILESCOc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2
InChIInChI=1S/C18H17ClO5/c1-7-6-11(22-5)8(2)17-15(7)23-16-10(4)14(20)13(19)9(3)12(16)18(21)24-17/h6,20H,1-5H3
InChIKeyUAKCXRFJSDHUDM-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.61
Rot. Bonds1

About 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one

8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (PubChem CID 14825968) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID14825968
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
SMILESCOc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2
InChIInChI=1S/C18H17ClO5/c1-7-6-11(22-5)8(2)17-15(7)23-16-10(4)14(20)13(19)9(3)12(16)18(21)24-17/h6,20H,1-5H3
InChIKeyUAKCXRFJSDHUDM-UHFFFAOYSA-N
XLogP4.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162952176
8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 70701961
8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one
CID 171118863
(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
CID 579118
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
CID 163046834
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
CID 67280069
10-formyl-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
CID 87336971
4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
CID 122397322

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (CID 14825968) is 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one is COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2.
What is the InChIKey of 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is UAKCXRFJSDHUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-7-6-11(22-5)8(2)17-15(7)23-16-10(4)14(20)13(19)9(3)12(16)18(21)24-17/h6,20H,1-5H3.
What are the key properties of 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one?
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 348.78 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 14825968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).