[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate

C34H37F3O7SSi — CID 24874028

IUPAC[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1c(C[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C(C)=O)c(OC)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C34H37F3O7SSi/c1-22(44-46(33(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26)20-29-30(23(2)38)32(42-7)28-21-24(18-19-27(28)31(29)41-6)43-45(39,40)34(35,36)37/h8-19,21-22H,20H2,1-7H3/t22-/m0/s1
InChIKeyXQSHGNGERBUXON-QFIPXVFZSA-N
MW674.81 g/mol
LogP6.80
Rot. Bonds11

About [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate

[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 24874028) has the molecular formula C34H37F3O7SSi and a molecular weight of 674.81 g/mol. Its IUPAC name is [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID24874028
Molecular FormulaC34H37F3O7SSi
Molecular Weight674.81 g/mol
Exact Mass674.20
IUPAC Name[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1c(C[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C(C)=O)c(OC)c2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C34H37F3O7SSi/c1-22(44-46(33(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26)20-29-30(23(2)38)32(42-7)28-21-24(18-19-27(28)31(29)41-6)43-45(39,40)34(35,36)37/h8-19,21-22H,20H2,1-7H3/t22-/m0/s1
InChIKeyXQSHGNGERBUXON-QFIPXVFZSA-N
XLogP6.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
CID 10580460
[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 102416394
3,4-Bis(4-fluorophenyl)-2,7-dimethoxynaphthalene-1,8-dicarbaldehyde
CID 124030197
(1,8-Dimethoxy-3-methyl-7,12-dioxo-5,6-dihydrobenzo[a]anthracen-11-yl) trifluoromethanesulfonate
CID 154707163
(8S,10S)-2,2-Di-tert-butyl-10-((tert-butyldimethylsilyl)oxy)-7-methoxy-8-((4-methoxybenzyl)oxy)-5-methyl-11-oxo-8,9,10,11-tetrahydroanthra[1,9-de][1,3,2]dioxasiline-4-carbaldehyde
CID 71660700
(4S,6S)-15,15-ditert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-12-iodo-8-methoxy-6-[(4-methoxyphenyl)methoxy]-11-methyl-14,16-dioxa-15-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),10,12-pentaen-3-one
CID 134952174
[2-Acetyl-4-(4-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 102455479
(1-Heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 20754113
(2-Benzoyl-7-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 57956875
(1-Benzoyl-7-methoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 57956879
(1-Benzoyl-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 57956880

Frequently Asked Questions

What is the IUPAC name of [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate (CID 24874028) is [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate is COc1c(C[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C(C)=O)c(OC)c2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is XQSHGNGERBUXON-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H37F3O7SSi/c1-22(44-46(33(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26)20-29-30(23(2)38)32(42-7)28-21-24(18-19-27(28)31(29)41-6)43-45(39,40)34(35,36)37/h8-19,21-22H,20H2,1-7H3/t22-/m0/s1.
What are the key properties of [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 674.81 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 24874028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).