[3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate

C33H29F3O8S — CID 10675649

IUPAC[3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOCOc1cc2c3c(ccc2cc1C1=C(OS(=O)(=O)C(F)(F)F)C(=O)c2ccccc2C1=O)OC(C)(CCC=C(C)C)C=C3
InChIInChI=1S/C33H29F3O8S/c1-19(2)8-7-14-32(3)15-13-21-24-17-27(42-18-41-4)25(16-20(24)11-12-26(21)43-32)28-29(37)22-9-5-6-10-23(22)30(38)31(28)44-45(39,40)33(34,35)36/h5-6,8-13,15-17H,7,14,18H2,1-4H3
InChIKeyWXQFYWSKLIPJJS-UHFFFAOYSA-N
MW642.65 g/mol
LogP7.39
Rot. Bonds9

About [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate

[3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10675649) has the molecular formula C33H29F3O8S and a molecular weight of 642.65 g/mol. Its IUPAC name is [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10675649
Molecular FormulaC33H29F3O8S
Molecular Weight642.65 g/mol
Exact Mass642.15
IUPAC Name[3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOCOc1cc2c3c(ccc2cc1C1=C(OS(=O)(=O)C(F)(F)F)C(=O)c2ccccc2C1=O)OC(C)(CCC=C(C)C)C=C3
InChIInChI=1S/C33H29F3O8S/c1-19(2)8-7-14-32(3)15-13-21-24-17-27(42-18-41-4)25(16-20(24)11-12-26(21)43-32)28-29(37)22-9-5-6-10-23(22)30(38)31(28)44-45(39,40)33(34,35)36/h5-6,8-13,15-17H,7,14,18H2,1-4H3
InChIKeyWXQFYWSKLIPJJS-UHFFFAOYSA-N
XLogP7.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

9-Hydroxy-8-[3-(9-hydroxy-3,3-dimethyl-7,10-dioxo-benzo[f]chromen-8-yl)-6-methoxy-1,4-dioxo-2-naphthyl]-3,3-dimethyl-benzo[f]chromene-7,10-dione
CID 136199923
[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 102416394
Ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
CID 18768178
2-Naphthalenecarboxylic acid, 7-(phenylmethoxy)-4-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
CID 19372372
Methyl 3-(2-fluorophenyl)-6-methoxy-3-(4-methoxyphenyl)naphtho[1,2-h]chromene-12-carboxylate
CID 22412486
[19'-(Methoxymethoxy)-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl] trifluoromethanesulfonate
CID 57903834
(1-Benzoyl-7-methoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 57956879
(2-Benzoyl-6-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 57956882
[5,7-Difluoro-6-[4-(2-methylprop-2-enoyloxymethyl)phenyl]naphthalen-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58471415
Ethyl 7-[(2,6-dimethylbenzyl)oxy]-4-{[(trifluoromethyl)sulfonyl]oxy}-2-naphthoate
CID 59590478
2-Naphthalenecarboxylic acid, 7-(phenylmethoxy)-4-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester
CID 59590499

Frequently Asked Questions

What is the IUPAC name of [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate (CID 10675649) is [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate is COCOc1cc2c3c(ccc2cc1C1=C(OS(=O)(=O)C(F)(F)F)C(=O)c2ccccc2C1=O)OC(C)(CCC=C(C)C)C=C3.
What is the InChIKey of [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is WXQFYWSKLIPJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3O8S/c1-19(2)8-7-14-32(3)15-13-21-24-17-27(42-18-41-4)25(16-20(24)11-12-26(21)43-32)28-29(37)22-9-5-6-10-23(22)30(38)31(28)44-45(39,40)33(34,35)36/h5-6,8-13,15-17H,7,14,18H2,1-4H3.
What are the key properties of [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate?
[3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 642.65 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-(methoxymethoxy)-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10675649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).