8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde

C18H15ClO6 — CID 579118

IUPAC8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
SMILESCOc1c(C)c2c(c(C)c1Cl)C(=O)Oc1cc(C)c(C=O)c(O)c1O2
InChIInChI=1S/C18H15ClO6/c1-7-5-11-17(14(21)10(7)6-20)25-15-9(3)16(23-4)13(19)8(2)12(15)18(22)24-11/h5-6,21H,1-4H3
InChIKeyGXLRAMMQUGVYLZ-UHFFFAOYSA-N
MW362.77 g/mol
LogP4.12
Rot. Bonds2

About 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde

8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde (PubChem CID 579118) has the molecular formula C18H15ClO6 and a molecular weight of 362.77 g/mol. Its IUPAC name is 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde.

Molecular Properties

Compound Name8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
PubChem CID579118
Molecular FormulaC18H15ClO6
Molecular Weight362.77 g/mol
Exact Mass362.06
IUPAC Name8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde
SMILESCOc1c(C)c2c(c(C)c1Cl)C(=O)Oc1cc(C)c(C=O)c(O)c1O2
InChIInChI=1S/C18H15ClO6/c1-7-5-11-17(14(21)10(7)6-20)25-15-9(3)16(23-4)13(19)8(2)12(15)18(22)24-11/h5-6,21H,1-4H3
InChIKeyGXLRAMMQUGVYLZ-UHFFFAOYSA-N
XLogP4.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
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
2-chloro-4-hydroxy-3-methoxy-6-methylbenzaldehyde
CID 105453176
methyl 8-chloro-10-formyl-2,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylate
CID 163046834
3,4-dihydroxy-2-methoxy-6-methylbenzaldehyde
CID 38359105
3-chloro-2,4-dihydroxy-6-methylbenzaldehyde
CID 71334263
3-chloro-5-hydroxy-4-methoxy-2-methylbenzaldehyde
CID 105453179
3-chloro-6-hydroxy-2,4-dimethoxybenzaldehyde
CID 12652203
2-hydroxy-3,6-dimethoxy-4,5-dimethylbenzaldehyde
CID 10798490
5-hydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde
CID 19901298

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde?
The IUPAC name of 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde (CID 579118) is 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde.
What is the SMILES notation for 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde?
The canonical SMILES for 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde is COc1c(C)c2c(c(C)c1Cl)C(=O)Oc1cc(C)c(C=O)c(O)c1O2.
What is the InChIKey of 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde?
The InChIKey is GXLRAMMQUGVYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO6/c1-7-5-11-17(14(21)10(7)6-20)25-15-9(3)16(23-4)13(19)8(2)12(15)18(22)24-11/h5-6,21H,1-4H3.
What are the key properties of 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde?
8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde has a molecular weight of 362.77 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-hydroxy-9-methoxy-3,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carbaldehyde is sourced from PubChem (CID 579118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).