5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol

C24H27NO7 — CID 89416791

IUPAC5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol
SMILESCOc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC2CCCO2)c3OC)cc1O
InChIInChI=1S/C24H27NO7/c1-28-20-9-6-14(11-19(20)26)17-12-15(25-27)7-8-16-18(17)13-21(29-2)24(23(16)30-3)32-22-5-4-10-31-22/h6,9,11-13,22,26-27H,4-5,7-8,10H2,1-3H3/b25-15+
InChIKeySWBGQRAUSNGJKI-MFKUBSTISA-N
MW441.48 g/mol
LogP4.14
Rot. Bonds6

About 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol

5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol (PubChem CID 89416791) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol
PubChem CID89416791
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol
SMILESCOc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC2CCCO2)c3OC)cc1O
InChIInChI=1S/C24H27NO7/c1-28-20-9-6-14(11-19(20)26)17-12-15(25-27)7-8-16-18(17)13-21(29-2)24(23(16)30-3)32-22-5-4-10-31-22/h6,9,11-13,22,26-27H,4-5,7-8,10H2,1-3H3/b25-15+
InChIKeySWBGQRAUSNGJKI-MFKUBSTISA-N
XLogP4.14
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]hydroxylamine;5-[(7E)-7-hydroxyimino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol;methane
CID 172936531
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
5-(7-hydroxy-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-2-methoxybenzene-1,3-diol
CID 123678061
1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one
CID 172952033
2-methoxy-5-(1,2,3-trimethoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)aniline
CID 89416873
[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
CID 89415405
2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
CID 78090398
5-[3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-ol
CID 71273415
2-(4-methoxyphenoxy)oxolane
CID 135060561
tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
CID 144536162
tert-butyl-[2-methoxy-5-(1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]-dimethylsilane
CID 123844169
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
CID 140663643

Frequently Asked Questions

What is the IUPAC name of 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol?
The IUPAC name of 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol (CID 89416791) is 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol?
The canonical SMILES for 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol is COc1ccc(C2=C/C(=N/O)CCc3c2cc(OC)c(OC2CCCO2)c3OC)cc1O.
What is the InChIKey of 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol?
The InChIKey is SWBGQRAUSNGJKI-MFKUBSTISA-N. The full InChI is InChI=1S/C24H27NO7/c1-28-20-9-6-14(11-19(20)26)17-12-15(25-27)7-8-16-18(17)13-21(29-2)24(23(16)30-3)32-22-5-4-10-31-22/h6,9,11-13,22,26-27H,4-5,7-8,10H2,1-3H3/b25-15+.
What are the key properties of 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol?
5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol has a molecular weight of 441.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7E)-7-hydroxyimino-1,3-dimethoxy-2-(oxolan-2-yloxy)-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenol is sourced from PubChem (CID 89416791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).